ChemSpider 2D Image | MFCD00026814 | C11H23NO2

MFCD00026814

  • Molecular FormulaC11H23NO2
  • Average mass201.306 Da
  • Monoisotopic mass201.172882 Da
  • ChemSpider ID216112

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

(2,4,4-Triméthyl-2-pentanyl)carbamate d'éthyle [French] [ACD/IUPAC Name]
1837-62-3 [RN]
Carbamic acid, (1,1,3,3-tetramethylbutyl)-, ethyl ester
Carbamic acid, N-(1,1,3,3-tetramethylbutyl)-, ethyl ester [ACD/Index Name]
Ethyl (2,4,4-trimethyl-2-pentanyl)carbamate [ACD/IUPAC Name]
ethyl 1,1,3,3-tetramethylbutylcarbamate|ETHYL TERT-OCTYLCARBAMATE
Ethyl-(2,4,4-trimethyl-2-pentanyl)carbamat [German] [ACD/IUPAC Name]
MFCD00026814
ethyl 1,1,3,3-tetramethylbutylcarbamate
ethyl N-(2,4,4-trimethylpentan-2-yl)carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC60559 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 234.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.6±18.4 °C
Index of Refraction: 1.437
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.85
ACD/KOC (pH 5.5): 1279.79
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.85
ACD/KOC (pH 7.4): 1279.79
Polar Surface Area: 38 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 222.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0768  (Modified Grain method)
    Subcooled liquid VP: 0.0846 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):  32.12
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.333E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -4.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3634
   Biowin2 (Non-Linear Model)     :   0.0922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3063
   Biowin6 (MITI Non-Linear Model):   0.2510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2578
 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):  11.3 Pa (0.0846 mm Hg)
  Log Koa (Koawin est  ): 8.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-007 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.61E-006 
       Mackay model           :  2.13E-005 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5999 E-12 cm3/molecule-sec
      Half-Life =     1.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  563.2
      Log Koc:  2.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.120 (BCF = 131.8)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      992.7  hours   (41.36 days)
    Half-Life from Model Lake : 1.095E+004  hours   (456.2 days)

 Removal In Wastewater Treatment:
    Total removal:              17.25  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    16.99  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.747           26.7         1000       
   Water     17              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.8             8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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