ChemSpider 2D Image | 3-Chloropropyl carbamate | C4H8ClNO2

3-Chloropropyl carbamate

  • Molecular FormulaC4H8ClNO2
  • Average mass137.565 Da
  • Monoisotopic mass137.024353 Da
  • ChemSpider ID203213

More details:






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

1-Propanol, 3-chloro-, carbamate [ACD/Index Name]
3-Chloropropyl carbamate [ACD/IUPAC Name]
3-Chlorpropylcarbamat [German] [ACD/IUPAC Name]
Carbamate de 3-chloropropyle [French] [ACD/IUPAC Name]
6326-12-1 [RN]

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

NSC31186 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 282.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.3±22.6 °C
Index of Refraction: 1.456
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.37
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 58.37
Polar Surface Area: 52 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 113.1±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.409  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.056e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23670 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.601E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -5.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.5528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4087
   Biowin6 (MITI Non-Linear Model):   0.4067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8994
 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):  49.9 Pa (0.374 mm Hg)
  Log Koa (Koawin est  ): 6.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-008 
       Octanol/air (Koa) model:  1.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-006 
       Mackay model           :  4.81E-006 
       Octanol/air (Koa) model:  0.000105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0645 E-12 cm3/molecule-sec
      Half-Life =     1.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.11
      Log Koc:  1.603 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.158E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.179  years  
  Kb Half-Life at pH 7:     101.787  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.792E+004  hours   (1163 days)
    Half-Life from Model Lake : 3.046E+005  hours   (1.269E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.286           28.3         1000       
   Water     44.4            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 911 hr




                    

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