ChemSpider 2D Image | OS8525000 | C13H20O2

OS8525000

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID7059

More details:






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

(-)-Carvyl propionate
(-)-Carvyl propionate, mixture of isomers
202-583-9 [EINECS]
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, propanoate [ACD/Index Name]
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoate
2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propionate
5-Isopropenyl-2-methyl-2-cyclohexen-1-yl propionate [ACD/IUPAC Name]
5-Isopropenyl-2-methyl-2-cyclohexen-1-ylpropionat [German] [ACD/IUPAC Name]
5-Isopropenyl-2-methylcyclohex-2-en-1-yl propionate
97-45-0 [RN]
More...

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

2251 [DBID]
052GVF4Y21 [DBID]
213071_ALDRICH [DBID]
7MW82I417T [DBID]
AI3-26372 [DBID]
B6LSK97R2N [DBID]
BRN 2526499 [DBID]
FEMA No. 2251 [DBID]
W225118_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 287.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 107.8±0.0 °C
Index of Refraction: 1.475
Molar Refractivity: 61.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1058.33
ACD/KOC (pH 5.5): 5088.89
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1058.33
ACD/KOC (pH 7.4): 5088.89
Polar Surface Area: 26 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 30.7±5.0 dyne/cm
Molar Volume: 217.4±5.0 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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0139  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.245
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -1.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8791  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5697
   Biowin6 (MITI Non-Linear Model):   0.4368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4135
 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):  1.87 Pa (0.014 mm Hg)
  Log Koa (Koawin est  ): 6.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-006 
       Octanol/air (Koa) model:  3.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  2.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3436 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1144
      Log Koc:  3.058 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.591E-002  L/mol-sec
  Kb Half-Life at pH 8:     309.658  days   
  Kb Half-Life at pH 7:       8.478  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.985 (BCF = 966)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.0012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.177  hours
    Half-Life from Model Lake :      144.8  hours   (6.032 days)

 Removal In Wastewater Treatment:
    Total removal:              75.29  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    64.46  percent
    Total to Air:               10.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0671          0.458        1000       
   Water     14.4            360          1000       
   Soil      75.2            720          1000       
   Sediment  10.4            3.24e+003    0          
     Persistence Time: 457 hr




                    

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