ChemSpider 2D Image | 1-(4-Hydroxybenzyl)-4-methoxy-8-(3-methyl-2-buten-1-yl)-9,10-dihydro-2,7-phenanthrenediol | C27H28O4

1-(4-Hydroxybenzyl)-4-methoxy-8-(3-methyl-2-buten-1-yl)-9,10-dihydro-2,7-phenanthrenediol

  • Molecular FormulaC27H28O4
  • Average mass416.509 Da
  • Monoisotopic mass416.198761 Da
  • ChemSpider ID8725223

More details:

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

1-(4-Hydroxybenzyl)-4-methoxy-8-(3-methyl-2-buten-1-yl)-9,10-dihydro-2,7-phenanthrendiol [German] [ACD/IUPAC Name]
1-(4-Hydroxybenzyl)-4-methoxy-8-(3-methyl-2-buten-1-yl)-9,10-dihydro-2,7-phenanthrenediol [ACD/IUPAC Name]
1-(4-Hydroxybenzyl)-4-méthoxy-8-(3-méthyl-2-butén-1-yl)-9,10-dihydro-2,7-phénanthrènediol [French] [ACD/IUPAC Name]
2,7-Phenanthrenediol, 9,10-dihydro-1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
1-(4-hydroxybenzyl)-4-methoxy-8-(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,7-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471269/
sinensol C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 349.4±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29050.52
ACD/KOC (pH 5.5): 54486.52
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28666.21
ACD/KOC (pH 7.4): 53765.72
Polar Surface Area: 70 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 340.5±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) =  7.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-015  (Modified Grain method)
    Subcooled liquid VP: 8.83E-013 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):  0.0001701
       log Kow used: 7.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00093599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.409E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.75  (KowWin est)
  Log Kaw used:  -15.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2473
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0903  (months      )
   Biowin4 (Primary Survey Model) :   3.1689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2969
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2111
 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):  1.18E-010 Pa (8.83E-013 mm Hg)
  Log Koa (Koawin est  ): 23.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+004 
       Octanol/air (Koa) model:  7.19E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.5872 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.321 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.843E+007
      Log Koc:  7.894 

 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 = 3.776 (BCF = 5967)
       log Kow used: 7.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.548E+014  hours   (1.062E+013 days)
    Half-Life from Model Lake : 2.779E+015  hours   (1.158E+014 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       1.8e-005        0.37         1000       
   Water     1.18            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.21e+003 hr

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