ChemSpider 2D Image | MFCD00036652 | C12H20O2

MFCD00036652

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4940571
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-3-Hexen-1-yl (3Z)-3-hexenoate [ACD/IUPAC Name]
(3Z)-3-Hexen-1-yl-(3Z)-3-hexenoat [German] [ACD/IUPAC Name]
(3Z)-3-Hexénoate de (3Z)-3-hexén-1-yle [French] [ACD/IUPAC Name]
(3Z)-Hex-3-en-1-yl (3Z)-hex-3-enoate
262-797-3 [EINECS]
3-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (3Z)- [ACD/Index Name]
3-Hexenoic acid, (3Z)-3-hexenyl ester, (3Z)-
3U3OV2U3 &&Z,Z or cis,cis Form [WLN]
61444-38-0 [RN]
cis-3-Hexenyl cis-3-hexenoate
More...

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

3689 [DBID]
KNS0IV43AT [DBID]
FEMA No. 3689 [DBID]
UNII:KNS0IV43AT [DBID]
UNII-KNS0IV43AT [DBID]
W368903_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 260.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 92.7±19.9 °C
Index of Refraction: 1.460
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 758.74
ACD/KOC (pH 5.5): 4010.27
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 758.74
ACD/KOC (pH 7.4): 4010.27
Polar Surface Area: 26 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 217.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0173  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.588
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.203E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -1.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0451
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5023  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3316  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7446
   Biowin6 (MITI Non-Linear Model):   0.8328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0492
 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):  2.29 Pa (0.0172 mm Hg)
  Log Koa (Koawin est  ): 5.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  7.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-005 
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  6.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2790 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 133.4790 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.085 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.532E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.358  days   
  Kb Half-Life at pH 7:       1.433  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.660 (BCF = 456.6)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.00174 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.901  hours
    Half-Life from Model Lake :      138.2  hours   (5.759 days)

 Removal In Wastewater Treatment:
    Total removal:              65.00  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    41.71  percent
    Total to Air:               22.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.178           0.711        1000       
   Water     19.8            208          1000       
   Soil      76.5            416          1000       
   Sediment  3.5             1.87e+003    0          
     Persistence Time: 257 hr




                    

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