ChemSpider 2D Image | (3E)-3,7-Dimethyl-3,6-octadien-1-yl 3-methylbutanoate | C15H26O2

(3E)-3,7-Dimethyl-3,6-octadien-1-yl 3-methylbutanoate

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID4938335
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3,7-Dimethyl-3,6-octadien-1-yl 3-methylbutanoate [ACD/IUPAC Name]
(3E)-3,7-Dimethyl-3,6-octadien-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (3E)-3,7-diméthyl-3,6-octadién-1-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (3E)-3,7-dimethyl-3,6-octadien-1-yl ester [ACD/Index Name]
[(3E)-3,7-dimethylocta-3,6-dienyl] 3-methylbutanoate
109-20-6 [RN]
2,6-Octadien-1-ol, 3,7-dimethyl-, isovalerate, (E)-
203-655-2 [EINECS]
3,7-Dimethyl-2,6-octadien-1-yl 3-methylbutanoate, trans-
3,7-Dimethyl-2,6-octadien-1-yl isopentanoate, trans-
More...

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

AI3-36015 [DBID]
FEMA No. 2518 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 312.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 97.5±23.2 °C
Index of Refraction: 1.460
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2656.98
ACD/KOC (pH 5.5): 9834.96
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2656.98
ACD/KOC (pH 7.4): 9834.96
Polar Surface Area: 26 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 266.8±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0036  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2633
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-003  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.288E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -0.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8082
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5081
   Biowin6 (MITI Non-Linear Model):   0.4657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4011
 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):  0.48 Pa (0.0036 mm Hg)
  Log Koa (Koawin est  ): 6.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-006 
       Octanol/air (Koa) model:  8.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  6.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.2058 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 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): 0.000363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3329
      Log Koc:  3.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.824 (BCF = 6667)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.265  hours
    Half-Life from Model Lake :      165.1  hours   (6.878 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.33  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0194          0.261        1000       
   Water     7.8             360          1000       
   Soil      44.5            720          1000       
   Sediment  47.7            3.24e+003    0          
     Persistence Time: 778 hr




                    

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