ChemSpider 2D Image | Dimethyl trans-(2-dodecenyl)succinate | C18H32O4

Dimethyl trans-(2-dodecenyl)succinate

  • Molecular FormulaC18H32O4
  • Average mass312.444 Da
  • Monoisotopic mass312.230072 Da
  • ChemSpider ID4515334
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-2-Dodécén-1-yl]succinate de diméthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[(2E)-2-dodecen-1-yl]-, dimethyl ester [ACD/Index Name]
Dimethyl 2-[(2E)-2-dodecen-1-yl]succinate [ACD/IUPAC Name]
Dimethyl 2-[(2E)-2-dodecenyl]succinate
Dimethyl trans-(2-dodecenyl)succinate
Dimethyl-2-[(2E)-2-dodecen-1-yl]succinat [German] [ACD/IUPAC Name]
83826-12-4 [RN]
Dimethyl 2-(dodec-2-en-1-yl)succinate
DIMETHYL DODECENYLSUCCINATE
Dodecenylsuccinic acid dimethyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 380.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 176.3±23.0 °C
Index of Refraction: 1.457
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19497.74
ACD/KOC (pH 5.5): 40959.73
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19497.74
ACD/KOC (pH 7.4): 40959.73
Polar Surface Area: 53 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 326.6±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00019  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.07656
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-005  atm-m3/mole
   Group Method:   1.65E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -3.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0556
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0874  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1239  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9272
   Biowin6 (MITI Non-Linear Model):   0.9375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5703
 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Koawin est  ): 9.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.0326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1932 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.7932 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.829 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.650 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4664
      Log Koc:  3.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.412E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.107  days   
  Kb Half-Life at pH 7:       3.425  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.427 (BCF = 267.5)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        629  hours   (26.21 days)
    Half-Life from Model Lake :       7010  hours   (292.1 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0666          1.34         1000       
   Water     7.55            360          1000       
   Soil      36.6            720          1000       
   Sediment  55.7            3.24e+003    0          
     Persistence Time: 948 hr




                    

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