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ChemSpider 2D Image | 2-Methylbutyl 17-(6-methyl-2-heptanyl)gon-5-en-3-yl carbonate | C31H52O3

2-Methylbutyl 17-(6-methyl-2-heptanyl)gon-5-en-3-yl carbonate

  • Molecular FormulaC31H52O3
  • Average mass472.743 Da
  • Monoisotopic mass472.391632 Da
  • ChemSpider ID2689364

More details:

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

2-Methylbutyl 17-(6-methyl-2-heptanyl)gon-5-en-3-yl carbonate [ACD/IUPAC Name]
2-Methylbutyl 17-(6-methylheptan-2-yl)gon-5-en-3-yl carbonate
2-Methylbutyl-17-(6-methyl-2-heptanyl)gon-5-en-3-ylcarbonat [German] [ACD/IUPAC Name]
Carbonate de 2-méthylbutyle et de 17-(6-méthyl-2-heptanyl)gon-5-én-3-yle [French] [ACD/IUPAC Name]
Carbonic acid, 17-(1,5-dimethylhexyl)gon-5-en-3-yl 2-methylbutyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 564.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 147.7±15.9 °C
Index of Refraction: 1.512
Molar Refractivity: 140.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 11.72
ACD/LogD (pH 5.5): 9.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6269069.00
ACD/LogD (pH 7.4): 9.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6269069.00
Polar Surface Area: 36 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 468.5±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) =  10.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.39E-008 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):  9.693e-007
       log Kow used: 10.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0603e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.59  (KowWin est)
  Log Kaw used:  0.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5225
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1544  (months      )
   Biowin4 (Primary Survey Model) :   3.1657  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3461
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6869
 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):  5.85E-006 Pa (4.39E-008 mm Hg)
  Log Koa (Koawin est  ): 10.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  0.00344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7598 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.952 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.337E+008
      Log Koc:  8.126 

 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: 10.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0679 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.237  hours
    Half-Life from Model Lake :      206.7  hours   (8.614 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00477         0.479        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

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