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Search term: 9706857 (Found by CSID)
ChemSpider 2D Image | laurebiphenyl | C30H38O2

laurebiphenyl

  • Molecular FormulaC30H38O2
  • Average mass430.621 Da
  • Monoisotopic mass430.287170 Da
  • ChemSpider ID9706857

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[1,1'-Biphenyl]-4,4'-diol, 5,5'-bis[(1S,2R,5R)-1,2-dimethylbicyclo[3.1.0]hex-2-yl]-2,2'-dimethyl- [ACD/Index Name]
5,5'-Bis[(1S,2R,5R)-1,2-dimethylbicyclo[3.1.0]hex-2-yl]-2,2'-dimethyl-4,4'-biphenyldiol [German] [ACD/IUPAC Name]
5,5'-Bis[(1S,2R,5R)-1,2-dimethylbicyclo[3.1.0]hex-2-yl]-2,2'-dimethyl-4,4'-biphenyldiol [ACD/IUPAC Name]
5,5'-Bis[(1S,2R,5R)-1,2-diméthylbicyclo[3.1.0]hex-2-yl]-2,2'-diméthyl-4,4'-biphényldiol [French] [ACD/IUPAC Name]
laurebiphenyl
5,5'-bis[(1S,2R,5R)-1,2-dimethylbicyclo[3.1.0]hex-2-yl]-2,2'-dimethylbiphenyl-4,4'-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463338/
  • Miscellaneous

    • Chemical Class:

      A sesquiterpenoid that is a dimer of a cyclolaurane type sesquiterpene. Isolated from the marine red algae <ital>Laurencia nidifica</ital> and <ital>Laurencia tristicha</ital>, it exhibits antineoplas tic activity. ChEBI CHEBI:66554
      A sesquiterpenoid that is a dimer of a cyclolaurane type sesquiterpene. Isolated from the marine red algae Laurencia nidifica and Laurencia tristicha, it exhibits antineoplas; tic activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66554
      A sesquiterpenoid that is a dimer of a cyclolaurane type sesquiterpene. Isolated from the marine red algae Laurencia nidifica and Laurencia tristicha, it exhibits antineoplastic activity. ChEBI CHEBI:66554

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 221.7±24.7 °C
Index of Refraction: 1.613
Molar Refractivity: 130.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 9.00
ACD/LogD (pH 5.5): 8.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 779897.25
ACD/LogD (pH 7.4): 8.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 776743.06
Polar Surface Area: 40 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 374.9±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) =  10.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-013  (Modified Grain method)
    Subcooled liquid VP: 3.84E-011 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):  4.312e-006
       log Kow used: 10.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6717e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   2.03E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.049E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.82  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1478
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3621  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5550  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0906
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4241
 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):  5.12E-009 Pa (3.84E-011 mm Hg)
  Log Koa (Koawin est  ): 20.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  586 
       Octanol/air (Koa) model:  2.99E+007 
   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 = 154.1192 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.709E+008
      Log Koc:  8.569 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.985E+009  hours   (2.494E+008 days)
    Half-Life from Model Lake : 6.529E+010  hours   (2.721E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00331         1.67         1000       
   Water     0.66            4.32e+003    1000       
   Soil      46.5            8.64e+003    1000       
   Sediment  52.8            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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