ChemSpider 2D Image | triprene | C18H32O2S

triprene

  • Molecular FormulaC18H32O2S
  • Average mass312.510 Da
  • Monoisotopic mass312.212311 Da
  • ChemSpider ID4944101

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-11-Méthoxy-3,7,11-triméthyl-2,4-dodécadiènethioate de S-éthyle [French] [ACD/IUPAC Name]
2,4-Dodecadienethioic acid, 11-methoxy-3,7,11-trimethyl-, S-ethyl ester, (2E,4E)- [ACD/Index Name]
40596-80-3 [RN]
888S6M89C1
S-Ethyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienethioate [ACD/IUPAC Name]
S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
S-Ethyl-(2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienthioat [German] [ACD/IUPAC Name]
S-Ethyl-(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienthioat
triprene
UNII:888S6M89C1
More...

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

BRN 1877917 [DBID]
ENT 70513 [DBID]
FR 619 [DBID]
RZ 619 [DBID]
ZR 0619 [DBID]
ZR-0619 [DBID]
ZR-619 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 420.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 189.6±10.9 °C
Index of Refraction: 1.487
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9404.50
ACD/KOC (pH 5.5): 24305.44
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9404.50
ACD/KOC (pH 7.4): 24305.44
Polar Surface Area: 52 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 330.6±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-005  (Modified Grain method)
    Subcooled liquid VP: 5.93E-005 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):  0.05524
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.454E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -3.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0675
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2337  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0689
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4893
 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):  0.00791 Pa (5.93E-005 mm Hg)
  Log Koa (Koawin est  ): 9.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000379 
       Octanol/air (Koa) model:  0.000594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  0.0454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5124 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.519 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.0215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2352
      Log Koc:  3.371 

 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 = 4.055 (BCF = 1.135e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      69.45  hours   (2.894 days)
    Half-Life from Model Lake :      905.9  hours   (37.75 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.00  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.012           0.636        1000       
   Water     3.41            900          1000       
   Soil      33.6            1.8e+003     1000       
   Sediment  63              8.1e+003     0          
     Persistence Time: 2.58e+003 hr

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