ChemSpider 2D Image | MFCD00090948 | C9H10ClNO

MFCD00090948

  • Molecular FormulaC9H10ClNO
  • Average mass183.635 Da
  • Monoisotopic mass183.045090 Da
  • ChemSpider ID16724

More details:

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

2759-54-8 [RN]
4'-CHLOROPROPIONANILIDE
MFCD00090948
N-(4-Chlorophenyl)propanamide [ACD/IUPAC Name]
N-(4-Chlorophényl)propanamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, N-(4-chlorophenyl)- [ACD/Index Name]
17722-18-8 [RN]
4-chloropropionanilide
N-(4-Chlorophenyl)propionamide
More...

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

AI3-17673 [DBID]
NSC 404306 [DBID]
NSC404306 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 344.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 162.0±23.2 °C
Index of Refraction: 1.577
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.50
ACD/KOC (pH 5.5): 518.11
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.50
ACD/KOC (pH 7.4): 518.11
Polar Surface Area: 29 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 151.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000284 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):  651.8
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  597.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -6.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.7459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3813
   Biowin6 (MITI Non-Linear Model):   0.2351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5694
 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):  0.0379 Pa (0.000284 mm Hg)
  Log Koa (Koawin est  ): 8.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-005 
       Octanol/air (Koa) model:  0.000172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00285 
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8562 E-12 cm3/molecule-sec
      Half-Life =     2.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.3
      Log Koc:  2.076 

 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 = 1.021 (BCF = 10.5)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+005  hours   (5446 days)
    Half-Life from Model Lake : 1.426E+006  hours   (5.942E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0522          52.9         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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