ChemSpider 2D Image | MFCD00157618 | C14H22N2O

MFCD00157618

  • Molecular FormulaC14H22N2O
  • Average mass234.337 Da
  • Monoisotopic mass234.173218 Da
  • ChemSpider ID93845

More details:

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

257-365-6 [EINECS]
51732-34-4 [RN]
Acetamide, N-[3-(dipropylamino)phenyl]- [ACD/Index Name]
MFCD00157618
N-(3-(Dipropylamino)phenyl)acetamide
N-[3-(Dipropylamino)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[3-(Dipropylamino)phenyl]acetamide [ACD/IUPAC Name]
N-[3-(Dipropylamino)phényl]acétamide [French] [ACD/IUPAC Name]
N-[3-(dipropylamino)phenyl]acetamide|3'-(DIPROPYLAMINO)ACETANILIDE
[51732-34-4] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 409.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.3±24.0 °C
Index of Refraction: 1.561
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 114.71
ACD/KOC (pH 5.5): 902.27
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.82
ACD/KOC (pH 7.4): 1461.64
Polar Surface Area: 32 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 226.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 1.73E-005 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):  49.14
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.216E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.5373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2885
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3231
 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):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (Koawin est  ): 11.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.0342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.1022 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1349
      Log Koc:  3.130 

 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 = 1.796 (BCF = 62.53)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.939E+006  hours   (1.224E+005 days)
    Half-Life from Model Lake : 3.206E+007  hours   (1.336E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.00231         1.15         1000       
   Water     12.4            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.488           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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