ChemSpider 2D Image | 3982 | C10H16O2

3982

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID17347416
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Buténoate de (3Z)-3-hexén-1-yle [French] [ACD/IUPAC Name]
(2E,3Z)-3-hexenyl-2-butenoate
(3Z)-3-Hexen-1-yl (2E)-2-butenoate [ACD/IUPAC Name]
(3Z)-3-Hexen-1-yl-(2E)-2-butenoat [German] [ACD/IUPAC Name]
(3Z)-Hex-3-en-1-yl (2E)-but-2-enoate
265-746-3 [EINECS]
2-Butenoic acid, (3Z)-3-hexen-1-yl ester, (2E)- [ACD/Index Name]
2-Butenoic acid, (3Z)-3-hexenyl ester, (2E)-
3982
3-HEXENYL-2-BUTENOATE, (2E,3Z)-
More...

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

4SW5S1T63S [DBID]
UNII:4SW5S1T63S [DBID]
UNII-4SW5S1T63S [DBID]
W398209_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 225.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 96.6±12.6 °C
Index of Refraction: 1.458
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 155.00
ACD/KOC (pH 5.5): 1286.59
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 155.00
ACD/KOC (pH 7.4): 1286.59
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 184.3±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  81.27
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-004  atm-m3/mole
   Group Method:   6.43E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.132E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -1.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9501
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2659  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7292
   Biowin6 (MITI Non-Linear Model):   0.8258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3149
 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):  14.4 Pa (0.108 mm Hg)
  Log Koa (Koawin est  ): 5.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  2.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-006 
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  2.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3642 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.6242 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.416 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.882E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.191  years  
  Kb Half-Life at pH 7:      31.915  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.903 (BCF = 80.02)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.13  hours
    Half-Life from Model Lake :        252  hours   (10.5 days)

 Removal In Wastewater Treatment:
    Total removal:              13.39  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.24  percent
    Total to Air:                2.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           1.24         1000       
   Water     25.7            208          1000       
   Soil      73.4            416          1000       
   Sediment  0.622           1.87e+003    0          
     Persistence Time: 269 hr




                    

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