ChemSpider 2D Image | 3937 | C11H18O2

3937

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID9507798
  • Double-bond stereo - Double-bond stereo


More details:






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

(7Z)-4-hydroxy-4-methyl decenoic acid ? lactone
(Z)-Dihydro-5-(3-hexenyl)-5-methyl-2(3H)-furanone
2(3H)-Furanone, 5-(3-hexenyl)dihydro-5-methyl-, (Z)-
2(3H)-Furanone, 5-[(3Z)-3-hexen-1-yl]dihydro-5-methyl- [ACD/Index Name]
2(3H)-Furanone, dihydro-5-(3-hexenyl)-5-methyl-, (Z)-
274-942-8 [EINECS]
3937
4-HYDROXY-4-METHYL DECENOIC ACID γ LACTONE, (7Z)-
4-Methyl-cis-7-decene γ-lactone
5-(cis-3-Hexenyl)dihydro-5-methyl-2(3H)furanone
More...

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

KRQ6Q31HYG [DBID]
UNII:KRQ6Q31HYG [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 281.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 113.2±16.1 °C
Index of Refraction: 1.462
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.91
ACD/KOC (pH 5.5): 571.71
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.91
ACD/KOC (pH 7.4): 571.71
Polar Surface Area: 26 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 191.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00249  (Modified Grain method)
    Subcooled liquid VP: 0.00272 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):  215.6
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-004  atm-m3/mole
   Group Method:   5.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.770E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -1.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7595
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0228  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7822
   Biowin6 (MITI Non-Linear Model):   0.8772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1123
 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):  0.363 Pa (0.00272 mm Hg)
  Log Koa (Koawin est  ): 4.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-006 
       Octanol/air (Koa) model:  5.92E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000299 
       Mackay model           :  0.000661 
       Octanol/air (Koa) model:  4.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3627 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.9627 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.092 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.861 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00048 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.8
      Log Koc:  2.591 

 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 = 1.460 (BCF = 28.87)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.17  hours
    Half-Life from Model Lake :      278.7  hours   (11.61 days)

 Removal In Wastewater Treatment:
    Total removal:               7.17  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.17  percent
    Total to Air:                2.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           1.41         1000       
   Water     24              360          1000       
   Soil      75.5            720          1000       
   Sediment  0.283           3.24e+003    0          
     Persistence Time: 423 hr




                    

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