ChemSpider 2D Image | laurentristich-4-ol | C15H18O2

laurentristich-4-ol

  • Molecular FormulaC15H18O2
  • Average mass230.302 Da
  • Monoisotopic mass230.130676 Da
  • ChemSpider ID10480770
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1'S,2S,5'R)-1',6-Dimethyl-3H-spiro[1-benzofuran-2,2'-bicyclo[3.1.0]hexan]-5-ol [ACD/IUPAC Name]
laurentristich-4-ol
Spiro[benzofuran-2(3H),2'-bicyclo[3.1.0]hexan]-5-ol, 1',6-dimethyl-, (1'S,2S,5'R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.9±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 171.3±21.9 °C
Index of Refraction: 1.626
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 372.07
ACD/KOC (pH 5.5): 2407.99
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.95
ACD/KOC (pH 7.4): 2407.22
Polar Surface Area: 29 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 185.3±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 9.84E-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):  6.165
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-008  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.456E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -6.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6271
   Biowin2 (Non-Linear Model)     :   0.6463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1145  (months      )
   Biowin4 (Primary Survey Model) :   3.1883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4959
   Biowin6 (MITI Non-Linear Model):   0.3795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6582
 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):  0.0131 Pa (9.84E-005 mm Hg)
  Log Koa (Koawin est  ): 11.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000229 
       Octanol/air (Koa) model:  0.0318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00819 
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.718 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9008 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.801E+004
      Log Koc:  4.255 

 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 = 3.152 (BCF = 1418)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.405E+004  hours   (3085 days)
    Half-Life from Model Lake : 8.079E+005  hours   (3.366E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0257          2.73         1000       
   Water     7.41            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  22.6            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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