ChemSpider 2D Image | Propylcarbamate | C4H9NO2

Propylcarbamate

  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID11803

More details:






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

210-984-5 [EINECS]
627-12-3 [RN]
Carbamate de propyle [French] [ACD/IUPAC Name]
Carbamic acid, propyl ester [ACD/Index Name]
Propyl carbamate [ACD/IUPAC Name]
Propylcarbamat [German] [ACD/IUPAC Name]
Propylcarbamate
[627-12-3] [RN]
3/12/627
4-03-00-00052 [Beilstein]
More...

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

TOL3EUA03Q [DBID]
AI3-28287 [DBID]
BRN 1743059 [DBID]
CCRIS 538 [DBID]
HSDB 2588 [DBID]
NSC 4855 [DBID]
NSC4855 [DBID]
UNII:TOL3EUA03Q [DBID]
UNII-TOL3EUA03Q [DBID]
ZINC01680421 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 195.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 95.6±14.8 °C
Index of Refraction: 1.423
Molar Refractivity: 25.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 39.74
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.74
Polar Surface Area: 52 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 101.7±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) =  0.47
    Log Kow (Exper. database match) =  0.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.19  (Modified Grain method)
    MP  (exp database):  60 deg C
    BP  (exp database):  196 deg C
    VP  (exp database):  5.53E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.123 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.639e+004
       log Kow used: 0.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.64e+004 mg/L (25 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56492 mg/L
    Wat Sol (Exper. database match) =  76400.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (exp database)
  Log Kaw used:  -5.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7780
   Biowin2 (Non-Linear Model)     :   0.9278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4611
   Biowin6 (MITI Non-Linear Model):   0.6997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 5.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  1.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  1.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5304 E-12 cm3/molecule-sec
      Half-Life =     1.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.75
      Log Koc:  1.337 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.36 (expkow database)

 Volatilization from Water:
    Henry LC:  6.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8531  hours   (355.5 days)
    Half-Life from Model Lake : 9.315E+004  hours   (3881 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.04            26.9         1000       
   Water     41              360          1000       
   Soil      57.9            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 470 hr




                    

Click to predict properties on the Chemicalize site






Advertisement