ChemSpider 2D Image | KM-233 | C25H30O2

KM-233

  • Molecular FormulaC25H30O2
  • Average mass362.504 Da
  • Monoisotopic mass362.224579 Da
  • ChemSpider ID8423597
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aR,10aR)-6,6,9-Trimethyl-3-(2-phenyl-2-propanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR,10aR)-6,6,9-Trimethyl-3-(2-phenyl-2-propanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR,10aR)-6,6,9-Triméthyl-3-(2-phényl-2-propanyl)-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-1-ol, 6a,7,10,10a-tetrahydro-6,6,9-trimethyl-3-(1-methyl-1-phenylethyl)-, (6aR,10aR)- [ACD/Index Name]
KM-233 [Wiki]
(6aR,10aR)-6,6,9-trimethyl-3-(2-phenylpropan-2-yl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
(6aR,10aR)-6,6,9-trimethyl-3-(2-phenylpropan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
628263-22-9 [RN]
6aR,7,10,10aR-tetrahydro-6,6,9-trimethyl-3-(1-methyl-1-phenylethyl)-6H-dibenzo[b,d]pyran-1-ol
797793-15-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 436.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 171.9±23.0 °C
Index of Refraction: 1.560
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 214594.59
ACD/KOC (pH 5.5): 228002.81
ACD/LogD (pH 7.4): 7.32
ACD/BCF (pH 7.4): 213502.72
ACD/KOC (pH 7.4): 226842.70
Polar Surface Area: 29 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 340.7±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-010  (Modified Grain method)
    Subcooled liquid VP: 5.42E-008 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):  0.00529
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.566E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6376
   Biowin2 (Non-Linear Model)     :   0.4869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9192  (months      )
   Biowin4 (Primary Survey Model) :   3.0710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1363
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7768
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  26.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.9678 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.335 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.398E+006
      Log Koc:  6.732 

 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 = 3.856 (BCF = 7177)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.953E+004  hours   (4147 days)
    Half-Life from Model Lake : 1.086E+006  hours   (4.525E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00365         0.364        1000       
   Water     1.43            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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