ChemSpider 2D Image | Allylcarbamic acid | C4H7NO2

Allylcarbamic acid

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID8523057

More details:

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

Acide allylcarbamique [French] [ACD/IUPAC Name]
Allylcarbamic acid [ACD/IUPAC Name]
Allylcarbamidsäure [German] [ACD/IUPAC Name]
Carbamic acid, N-2-propen-1-yl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.459
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): -2.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 93.1±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.259  (Modified Grain method)
    Subcooled liquid VP: 0.275 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):  8.731e+005
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -7.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4793
   Biowin6 (MITI Non-Linear Model):   0.5304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 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):  36.7 Pa (0.275 mm Hg)
  Log Koa (Koawin est  ): 7.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-008 
       Octanol/air (Koa) model:  4.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.96E-006 
       Mackay model           :  6.55E-006 
       Octanol/air (Koa) model:  0.000371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5250 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.068
      Log Koc:  0.487 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.654E+006  hours   (6.89E+004 days)
    Half-Life from Model Lake : 1.804E+007  hours   (7.517E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00828         5.38         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 575 hr

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