ChemSpider 2D Image | Cyclooctyl methyl carbonate | C10H18O3

Cyclooctyl methyl carbonate

  • Molecular FormulaC10H18O3
  • Average mass186.248 Da
  • Monoisotopic mass186.125595 Da
  • ChemSpider ID98121

More details:






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

262-912-7 [EINECS]
Carbonate de cyclooctyle et de méthyle [French] [ACD/IUPAC Name]
Carbonic acid, cyclooctyl methyl ester [ACD/Index Name]
Cyclooctyl methyl carbonate [ACD/IUPAC Name]
Cyclooctyl-methylcarbonat [German] [ACD/IUPAC Name]
[61699-38-5]
61699-38-5 [RN]
6290-38-6 [RN]
Jasmacyclat
Methyl cyclooctyl carbonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2254088 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 279.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 108.8±12.3 °C
Index of Refraction: 1.450
Molar Refractivity: 49.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.17
ACD/KOC (pH 5.5): 1578.08
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.17
ACD/KOC (pH 7.4): 1578.08
Polar Surface Area: 36 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 33.0±5.0 dyne/cm
Molar Volume: 185.6±5.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  54.16
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  526.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.231E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -1.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7876  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3090
   Biowin6 (MITI Non-Linear Model):   0.2132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0441
 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):  2.69 Pa (0.0202 mm Hg)
  Log Koa (Koawin est  ): 4.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  9.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-005 
       Mackay model           :  8.91E-005 
       Octanol/air (Koa) model:  7.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8050 E-12 cm3/molecule-sec
      Half-Life =     0.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  612.3
      Log Koc:  2.787 

 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 = 1.984 (BCF = 96.33)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00199 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.794  hours
    Half-Life from Model Lake :        134  hours   (5.584 days)

 Removal In Wastewater Treatment:
    Total removal:              49.95  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    10.08  percent
    Total to Air:               39.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            17.3         1000       
   Water     18.7            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.813           3.24e+003    0          
     Persistence Time: 349 hr




                    

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