ChemSpider 2D Image | 3,7-Dimethyl-6-octen-1-yl 5-oxoprolinate | C15H25NO3

3,7-Dimethyl-6-octen-1-yl 5-oxoprolinate

  • Molecular FormulaC15H25NO3
  • Average mass267.364 Da
  • Monoisotopic mass267.183441 Da
  • ChemSpider ID4957182

More details:

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

3,7-Dimethyl-6-octen-1-yl 5-oxoprolinate [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yl-5-oxoprolinat [German] [ACD/IUPAC Name]
5-Oxoprolinate de 3,7-diméthyl-6-octén-1-yle [French] [ACD/IUPAC Name]
5-Oxoproline 3,7-dimethyl-6-octen-1-yl ester
64431-70-5 [RN]
Proline, 5-oxo-, 3,7-dimethyl-6-octen-1-yl ester [ACD/Index Name]
3,7-DIMETHYL-6-OCTENYL-5-OXO-PROLINE
3,7-dimethyloct-6-en-1-yl 5-oxopyrrolidine-2-carboxylate
3,7-dimethyloct-6-enyl 5-oxo-DL-prolinate
3,7-dimethyloct-6-enyl 5-oxopyrrolidine-2-carboxylate
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.6±28.7 °C
Index of Refraction: 1.482
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.55
ACD/KOC (pH 5.5): 957.29
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.55
ACD/KOC (pH 7.4): 957.29
Polar Surface Area: 55 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 261.2±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-007  (Modified Grain method)
    Subcooled liquid VP: 6.54E-006 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):  9.993
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  384.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -6.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0046
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5934
   Biowin6 (MITI Non-Linear Model):   0.5468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1346
 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):  0.000872 Pa (6.54E-006 mm Hg)
  Log Koa (Koawin est  ): 10.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.00457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9473 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 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): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1436
      Log Koc:  3.157 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.482E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.818  years  
  Kb Half-Life at pH 7:     148.181  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.255 (BCF = 179.7)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+005  hours   (4393 days)
    Half-Life from Model Lake :  1.15E+006  hours   (4.793E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.0172          0.505        1000       
   Water     16              900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  2.59            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement