ChemSpider 2D Image | butyl carbonate | C9H18O3

butyl carbonate

  • Molecular FormulaC9H18O3
  • Average mass174.237 Da
  • Monoisotopic mass174.125595 Da
  • ChemSpider ID61628

More details:

Featured data source
The Merck Index Online

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

208-816-0 [EINECS]
542-52-9 [RN]
butyl carbonate [ACD/IUPAC Name]
Carbonate de dibutyle [French] [ACD/IUPAC Name]
carbonic acid butyl ester
Carbonic acid dibutyl ester
Carbonic acid, dibutyl ester [ACD/Index Name]
Dibutyl carbonate [ACD/IUPAC Name]
Dibutylcarbonat [German] [ACD/IUPAC Name]
Di-n-butyl carbonate
More...

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

62WFZ7P7QB [DBID]
AI3-30046 [DBID]
NSC 8462 [DBID]
NSC8462 [DBID]
UNII:62WFZ7P7QB [DBID]
UNII-62WFZ7P7QB [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 207.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 76.0±7.8 °C
Index of Refraction: 1.420
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.13
ACD/KOC (pH 5.5): 573.54
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.13
ACD/KOC (pH 7.4): 573.54
Polar Surface Area: 36 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 186.9±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  170 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  112.9
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -0.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8815
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4108  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1345  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4911
   Biowin6 (MITI Non-Linear Model):   0.5278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1974
 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):  189 Pa (1.42 mm Hg)
  Log Koa (Koawin est  ): 4.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  2.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-007 
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  2.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1345 E-12 cm3/molecule-sec
      Half-Life =     1.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.9
      Log Koc:  2.512 

 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 = 1.749 (BCF = 56.07)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.0034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.574  hours
    Half-Life from Model Lake :      127.9  hours   (5.327 days)

 Removal In Wastewater Treatment:
    Total removal:              59.52  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.26  percent
    Total to Air:               54.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.35            28.1         1000       
   Water     25.7            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.438           1.87e+003    0          
     Persistence Time: 196 hr

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