ChemSpider 2D Image | Frutinate | C10H18O2

Frutinate

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID4945224
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Buténoate de 4-méthyl-2-pentanyle [French] [ACD/IUPAC Name]
1,3-Dimethylbutyl (2E)-2-butenoate
1,3-Dimethylbutyl (E)-but-2-enoate [ACD/IUPAC Name]
1,3-Dimethylbutyl crotonate [ACD/IUPAC Name]
14626585 [Beilstein]
2245852-26-8 [RN]
2-Butenoic acid, 1,3-dimethylbutyl ester, (2E)- [ACD/Index Name]
2U1VOY1&1Y1&1 &&E Form [WLN]
4-Methyl-2-pentanyl (2E)-2-butenoate [ACD/IUPAC Name]
4-Methyl-2-pentanyl (E)-2-but-2-enoate [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 204.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 84.4±5.9 °C
Index of Refraction: 1.437
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.64
ACD/KOC (pH 5.5): 1010.74
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.64
ACD/KOC (pH 7.4): 1010.74
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 191.5±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.513  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  69.56
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-004  atm-m3/mole
   Group Method:   4.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -1.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8407
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5115
   Biowin6 (MITI Non-Linear Model):   0.6038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2369
 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):  62.4 Pa (0.468 mm Hg)
  Log Koa (Koawin est  ): 5.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E-008 
       Octanol/air (Koa) model:  2.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  2.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9950 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  30.6550 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.585 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.187 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.1
      Log Koc:  2.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.051E-004  L/mol-sec
  Kb Half-Life at pH 8:     107.076  years  
  Kb Half-Life at pH 7:    1070.760  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.956 (BCF = 90.28)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.897  hours
    Half-Life from Model Lake :        141  hours   (5.875 days)

 Removal In Wastewater Treatment:
    Total removal:              26.81  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    10.80  percent
    Total to Air:               15.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            7.71         1000       
   Water     18.3            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.734           3.24e+003    0          
     Persistence Time: 400 hr




                    

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