ChemSpider 2D Image | (3aS,4R,9bR)-4-(4-Hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol | C20H22O4

(3aS,4R,9bR)-4-(4-Hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID8102988

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,4R,9bR)-4-(4-Hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol [German] [ACD/IUPAC Name]
(3aS,4R,9bR)-4-(4-Hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol [ACD/IUPAC Name]
(3aS,4R,9bR)-4-(4-Hydroxyphényl)-6-(méthoxyméthyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromén-8-ol [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-8-ol, 1,2,3,3a,4,9b-hexahydro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-, (3aS,4R,9bR)- [ACD/Index Name]
(2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-ol
(2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0²,⁶]trideca-1(9),10,12-trien-12-ol
A-ring modified benzopyran scaffold, 2b
JJ3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 267.6±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.91
ACD/KOC (pH 5.5): 2467.13
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.67
ACD/KOC (pH 7.4): 2452.79
Polar Surface Area: 59 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 261.8±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 7.65E-009 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):  6.576
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.229E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -13.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6630
   Biowin2 (Non-Linear Model)     :   0.3982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1124
   Biowin6 (MITI Non-Linear Model):   0.0482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1101
 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):  1.02E-006 Pa (7.65E-009 mm Hg)
  Log Koa (Koawin est  ): 17.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94 
       Octanol/air (Koa) model:  5.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.2647 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.33E+004
      Log Koc:  4.921 

 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 = 2.632 (BCF = 428.6)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.407E+011  hours   (1.836E+010 days)
    Half-Life from Model Lake : 4.808E+012  hours   (2.003E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       2.54e-006       1.12         1000       
   Water     10.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.28            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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