ChemSpider 2D Image | Cyanomethyl 2-methyl-2-propanyl carbonate | C7H11NO3

Cyanomethyl 2-methyl-2-propanyl carbonate

  • Molecular FormulaC7H11NO3
  • Average mass157.167 Da
  • Monoisotopic mass157.073898 Da
  • ChemSpider ID9875807

More details:

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

Carbonate de cyanométhyle et de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbonic acid, cyanomethyl 1,1-dimethylethyl ester [ACD/Index Name]
Cyanmethyl-2-methyl-2-propanylcarbonat [German] [ACD/IUPAC Name]
Cyanomethyl 2-methyl-2-propanyl carbonate [ACD/IUPAC Name]
869012-01-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 210.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 85.7±12.8 °C
Index of Refraction: 1.428
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.31
ACD/KOC (pH 5.5): 81.95
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 81.95
Polar Surface Area: 59 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 147.4±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -164.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.92  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.136e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -0.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7958
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4345
   Biowin6 (MITI Non-Linear Model):   0.2909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  112 Pa (0.837 mm Hg)
  Log Koa (Koawin est  ): 1.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-008 
       Octanol/air (Koa) model:  6.3E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.71E-007 
       Mackay model           :  2.15E-006 
       Octanol/air (Koa) model:  5.04E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7858 E-12 cm3/molecule-sec
      Half-Life =    13.612 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.66
      Log Koc:  1.336 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00398 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.464  hours
    Half-Life from Model Lake :      121.1  hours   (5.045 days)

 Removal In Wastewater Treatment:
    Total removal:              61.58  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.85  percent
    Total to Air:               60.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       43.8            327          1000       
   Water     51.4            900          1000       
   Soil      4.68            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 160 hr

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