ChemSpider 2D Image | Ethyl dibutylcarbamate | C11H23NO2

Ethyl dibutylcarbamate

  • Molecular FormulaC11H23NO2
  • Average mass201.306 Da
  • Monoisotopic mass201.172882 Da
  • ChemSpider ID15811

More details:






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

2217-88-1 [RN]
Carbamic acid, N,N-dibutyl-, ethyl ester [ACD/Index Name]
Dibutylcarbamate d'éthyle [French] [ACD/IUPAC Name]
Ethyl dibutylcarbamate [ACD/IUPAC Name]
Ethyl-dibutylcarbamat [German] [ACD/IUPAC Name]
Ethyl-N,N-Di-N-Butyl Carbamate
4-04-00-00589 [Beilstein]
BIN8QT1M5Z
Carbamic acid, dibutyl-, ethyl ester
dibutylurethane
More...

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

AI3-06183 [DBID]
BRN 1770257 [DBID]
NSC 8903 [DBID]
NSC8903 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 256.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 108.9±18.2 °C
Index of Refraction: 1.443
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 212.17
ACD/KOC (pH 5.5): 1610.83
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 212.17
ACD/KOC (pH 7.4): 1610.83
Polar Surface Area: 30 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 220.8±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0316  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.35
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.437E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -4.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9481
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3043  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2891  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4169
   Biowin6 (MITI Non-Linear Model):   0.5493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1438
 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):  4.09 Pa (0.0307 mm Hg)
  Log Koa (Koawin est  ): 8.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-007 
       Octanol/air (Koa) model:  2.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.65E-005 
       Mackay model           :  5.86E-005 
       Octanol/air (Koa) model:  0.00217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0411 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  876.7
      Log Koc:  2.943 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.228 (BCF = 169.2)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      599.1  hours   (24.96 days)
    Half-Life from Model Lake :       6654  hours   (277.3 days)

 Removal In Wastewater Treatment:
    Total removal:              21.89  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.57  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            8.54         1000       
   Water     26.8            208          1000       
   Soil      70.6            416          1000       
   Sediment  1.45            1.87e+003    0          
     Persistence Time: 288 hr




                    

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