ChemSpider 2D Image | Diisopropyl carbonate | C7H14O3

Diisopropyl carbonate

  • Molecular FormulaC7H14O3
  • Average mass146.184 Da
  • Monoisotopic mass146.094299 Da
  • ChemSpider ID467576

More details:

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

Carbonate de diisopropyle [French] [ACD/IUPAC Name]
Carbonic acid, bis(1-methylethyl) ester [ACD/Index Name]
Carbonic acid, diisopropyl ester
Diisopropyl carbonate [ACD/IUPAC Name]
Diisopropylcarbonat [German] [ACD/IUPAC Name]
(CH3)2CHOC(O)OCH(CH3)2
6482-34-4 [RN]
AC1LBJEI
AC1Q5XYA
AGN-PC-0JSJ58
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 147.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 53.0±7.8 °C
Index of Refraction: 1.405
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.00
ACD/KOC (pH 5.5): 193.62
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 11.00
ACD/KOC (pH 7.4): 193.62
Polar Surface Area: 36 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 154.7±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  147 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1397
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2754.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.348E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -1.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.1399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  563 Pa (4.22 mm Hg)
  Log Koa (Koawin est  ): 3.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-009 
       Octanol/air (Koa) model:  3.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-007 
       Mackay model           :  4.27E-007 
       Octanol/air (Koa) model:  2.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8771 E-12 cm3/molecule-sec
      Half-Life =     1.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.1
      Log Koc:  1.827 

 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 = 0.879 (BCF = 7.573)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.601  hours
    Half-Life from Model Lake :      118.8  hours   (4.952 days)

 Removal In Wastewater Treatment:
    Total removal:              44.85  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               43.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.5            37.3         1000       
   Water     46.6            360          1000       
   Soil      34.7            720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 143 hr

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