ChemSpider 2D Image | N-Phenylpropanamide | C9H11NO

N-Phenylpropanamide

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID11610

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

210-649-3 [EINECS]
620-71-3 [RN]
MFCD00092530 [MDL number]
N-Phenylpropanamid [German] [ACD/IUPAC Name]
N-Phenylpropanamide [ACD/IUPAC Name]
N-Phénylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-phenyl- [ACD/Index Name]
[620-71-3]
2-METHYLACETANILIDE
4-12-00-00385 [Beilstein]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UYP5ZQI00T [DBID]
AI3-16634 [DBID]
BRN 2207039 [DBID]
NSC 58952 [DBID]
NSC58952 [DBID]
R 50977 [DBID]
UNII:UYP5ZQI00T [DBID]
UNII-UYP5ZQI00T [DBID]
ZINC00399967 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 314.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 182.0±4.2 °C
Index of Refraction: 1.563
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.65
ACD/KOC (pH 5.5): 189.21
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.65
ACD/KOC (pH 7.4): 189.21
Polar Surface Area: 29 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 139.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.59
    Log Kow (Exper. database match) =  1.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0178  (Modified Grain method)
    MP  (exp database):  105.5 deg C
    BP  (exp database):  222.2 deg C
    Subcooled liquid VP: 0.109 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3226
       log Kow used: 1.61 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2386 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (exp database)
  Log Kaw used:  -6.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0148
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8373  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8428  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4858
   Biowin6 (MITI Non-Linear Model):   0.5385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0443
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 8.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6474 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.63
      Log Koc:  1.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.540 (BCF = 3.465)
       log Kow used: 1.61 (expkow database)

 Volatilization from Water:
    Henry LC:  8.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.732E+004  hours   (3638 days)
    Half-Life from Model Lake : 9.527E+005  hours   (3.969E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           18.8         1000       
   Water     28.4            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 629 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.59
    Log Kow (Exper. database match) =  1.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0178  (Modified Grain method)
    MP  (exp database):  105.5 deg C
    BP  (exp database):  222.2 deg C
    Subcooled liquid VP: 0.109 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3226
       log Kow used: 1.61 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2386 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (exp database)
  Log Kaw used:  -6.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0148
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8373  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8428  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4858
   Biowin6 (MITI Non-Linear Model):   0.5385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0443
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 8.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6474 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.63
      Log Koc:  1.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.540 (BCF = 3.465)
       log Kow used: 1.61 (expkow database)

 Volatilization from Water:
    Henry LC:  8.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.732E+004  hours   (3638 days)
    Half-Life from Model Lake : 9.527E+005  hours   (3.969E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           18.8         1000       
   Water     28.4            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 629 hr




                    

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