ChemSpider 2D Image | preverecynarmin | C22H34O2

preverecynarmin

  • Molecular FormulaC22H34O2
  • Average mass330.504 Da
  • Monoisotopic mass330.255890 Da
  • ChemSpider ID10234820

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S,2E,6E,10E,12E)-10-Isopropyl-3,7,13-trimethyl-2,6,10,12-cyclotetradecatetraen-1-yl acetate [ACD/IUPAC Name]
(1S,2E,6E,10E,12E)-10-Isopropyl-3,7,13-trimethyl-2,6,10,12-cyclotetradecatetraen-1-yl-acetat [German] [ACD/IUPAC Name]
2,6,10,12-Cyclotetradecatetraen-1-ol, 3,7,13-trimethyl-10-(1-methylethyl)-, acetate, (1S,2E,6E,10E,12E)- [ACD/Index Name]
Acétate de (1S,2E,6E,10E,12E)-10-isopropyl-3,7,13-triméthyl-2,6,10,12-cyclotétradécatétraén-1-yle [French] [ACD/IUPAC Name]
preverecynarmin

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

Density: 0.9±0.1 g/cm3
Boiling Point: 426.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 206.7±16.3 °C
Index of Refraction: 1.500
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.43
ACD/LogD (pH 5.5): 7.35
ACD/BCF (pH 5.5): 225824.83
ACD/KOC (pH 5.5): 236485.78
ACD/LogD (pH 7.4): 7.35
ACD/BCF (pH 7.4): 225824.83
ACD/KOC (pH 7.4): 236485.78
Polar Surface Area: 26 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 33.7±5.0 dyne/cm
Molar Volume: 348.2±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) =  8.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 1.26E-005 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):  0.0002431
       log Kow used: 8.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.576E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.81  (KowWin est)
  Log Kaw used:  -0.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7644
   Biowin2 (Non-Linear Model)     :   0.9164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4901
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 8.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.000244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.0191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 446.0867 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.264 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1086.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.520 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.037E+005
      Log Koc:  5.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.020E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.937  days   
  Kb Half-Life at pH 7:       2.435  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.331 (BCF = 214.3)
       log Kow used: 8.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.922  hours
    Half-Life from Model Lake :      173.4  hours   (7.225 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000378        0.0243       1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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