ChemSpider 2D Image | hydroprene | C17H30O2

hydroprene

  • Molecular FormulaC17H30O2
  • Average mass266.419 Da
  • Monoisotopic mass266.224579 Da
  • ChemSpider ID4522732
  • Double-bond stereo - Double-bond stereo


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

(2E,4E)-3,7,11-Triméthyl-2,4-dodécadiénoate d'éthyle [French] [ACD/IUPAC Name]
(2E,4E)-3,7,11-Trimethyl-2,4-dodecadienoic acid ethyl ester
2,4-Dodecadienoic acid, 3,7,11-trimethyl-, ethyl ester, (2E,4E)- [ACD/Index Name]
41096-46-2 [RN]
41205-09-8 [RN]
Dodeca-2,4-dienoic acid, 3,7,11-trimethyl-, ethyl ester, (2E,4E)-
Ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate [ACD/IUPAC Name]
Ethyl (2E,4E)-3,7,11-trimethyl-dodeca-2-4-dienoate
Ethyl (E,E)-(±)-3,7,11-trimethyl-2,4-dodecadienoate
Ethyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Caswell No. 456H [DBID]
EGYT 2669 [DBID]
ENT 70459 [DBID]
EPA Pesticide Chemical Code 486300 [DBID]
HSDB 6674 [DBID]
OMS 1696 [DBID]
SHA 486300 [DBID]
ZERO/001677 [DBID]
ZR 512 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 339.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 153.8±10.4 °C
Index of Refraction: 1.461
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22412.79
ACD/KOC (pH 5.5): 45255.43
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22412.79
ACD/KOC (pH 7.4): 45255.43
Polar Surface Area: 26 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 300.4±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000983  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  174 @ 19 mm Hg deg C
    VP  (exp database):  2.44E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0344
       log Kow used: 6.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994) @ pH 7
     Water Sol (Exper. database match) =  2 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27774 mg/L
    Wat Sol (Exper. database match) =  2.00
       Exper. Ref:  TOMLIN,C (1994) @ pH 7
    Wat Sol (Exper. database match) =  2.00
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-003  atm-m3/mole
   Group Method:   6.43E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -0.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7949
   Biowin2 (Non-Linear Model)     :   0.9646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7506  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4296
   Biowin6 (MITI Non-Linear Model):   0.3569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1878
 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):  0.0325 Pa (0.000244 mm Hg)
  Log Koa (Koawin est  ): 7.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-005 
       Octanol/air (Koa) model:  8.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00332 
       Mackay model           :  0.00732 
       Octanol/air (Koa) model:  0.000703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5087 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.614 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): 0.00532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.186E+004
      Log Koc:  4.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.480 (BCF = 3.022e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000643 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.152  hours
    Half-Life from Model Lake :      171.3  hours   (7.135 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0293          0.644        1000       
   Water     4.52            360          1000       
   Soil      31.2            720          1000       
   Sediment  64.3            3.24e+003    0          
     Persistence Time: 1.11e+003 hr




                    

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