ChemSpider 2D Image | 7-Isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-2,3-naphthalenediol | C14H22O2

7-Isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-2,3-naphthalenediol

  • Molecular FormulaC14H22O2
  • Average mass222.323 Da
  • Monoisotopic mass222.161987 Da
  • ChemSpider ID465461

More details:

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

2,3-Naphthalenediol, 1,2,3,4,5,6,7,8-octahydro-1-methyl-7-(1-methylethenyl)- [ACD/Index Name]
7-Isopropényl-1-méthyl-1,2,3,4,5,6,7,8-octahydro-2,3-naphtalènediol [French] [ACD/IUPAC Name]
7-Isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-2,3-naphthalenediol [ACD/IUPAC Name]
7-Isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-2,3-naphthalindiol [German] [ACD/IUPAC Name]
7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-naphthalene-2,3-diol
(1s,2r,3r,7r)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
612-33-9 [RN]
rishitin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.0±6.0 kJ/mol
Flash Point: 158.5±22.5 °C
Index of Refraction: 1.536
Molar Refractivity: 64.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.72
ACD/KOC (pH 5.5): 763.16
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.72
ACD/KOC (pH 7.4): 763.16
Polar Surface Area: 40 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 207.8±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-007  (Modified Grain method)
    Subcooled liquid VP: 4.61E-006 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):  25.55
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1399.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.274E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -4.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9592
   Biowin2 (Non-Linear Model)     :   0.8897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0278  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7859  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5149
   Biowin6 (MITI Non-Linear Model):   0.2042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  0.000615 Pa (4.61E-006 mm Hg)
  Log Koa (Koawin est  ): 8.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00488 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.7092 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   121.199997 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.616 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.52
      Log Koc:  1.574 

 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 = 2.110 (BCF = 129)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1065  hours   (44.37 days)
    Half-Life from Model Lake : 1.174E+004  hours   (489.2 days)

 Removal In Wastewater Treatment:
    Total removal:              16.95  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.02            0.194        1000       
   Water     24.5            360          1000       
   Soil      74              720          1000       
   Sediment  1.48            3.24e+003    0          
     Persistence Time: 465 hr

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