ChemSpider 2D Image | 3,7-Dimethyl-2,6-octadien-1-yl butyrate | C14H24O2

3,7-Dimethyl-2,6-octadien-1-yl butyrate

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID7508

More details:

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

2173-82-2 [RN]
3,7-Dimethyl-2,6-octadien-1-yl butyrate [ACD/IUPAC Name]
3,7-Dimethyl-2,6-octadien-1-ylbutyrat [German] [ACD/IUPAC Name]
3,7-DIMETHYLOCTA-2,6-DIEN-1-YL BUTANOATE
Butanoic acid, 3,7-dimethyl-2,6-octadien-1-yl ester [ACD/Index Name]
Butyrate de 3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
106-29-6 [RN]
3,7-Dimethyl-2,6-octadien-1-yl butanoate
3,7-DIMETHYL-2,6-OCTADIENYL BUTYRATE
3,7-Dimethylocta-2,6-dien-1-yl butyrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_003399 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 299.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 99.4±19.9 °C
Index of Refraction: 1.460
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1618.32
ACD/KOC (pH 5.5): 6896.78
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1618.32
ACD/KOC (pH 7.4): 6896.78
Polar Surface Area: 26 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 249.9±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00498  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7127
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-003  atm-m3/mole
   Group Method:   7.22E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.063E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -0.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8436  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6495
   Biowin6 (MITI Non-Linear Model):   0.6851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6726
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.664 Pa (0.00498 mm Hg)
  Log Koa (Koawin est  ): 6.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-006 
       Octanol/air (Koa) model:  4.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.000361 
       Octanol/air (Koa) model:  3.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.6723 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2154
      Log Koc:  3.333 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.502 (BCF = 3179)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000722 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.743  hours
    Half-Life from Model Lake :      155.5  hours   (6.48 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    85.61  percent
    Total to Air:                1.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0272          0.261        1000       
   Water     10.7            360          1000       
   Soil      57.7            720          1000       
   Sediment  31.5            3.24e+003    0          
     Persistence Time: 600 hr

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