ChemSpider 2D Image | Sophoradin | C30H36O4

Sophoradin

  • Molecular FormulaC30H36O4
  • Average mass460.604 Da
  • Monoisotopic mass460.261353 Da
  • ChemSpider ID4479146
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-[4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-[4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-3-(3-méthyl-2-butén-1-yl)phényl]-3-[4-hydroxy-3,5-bis(3-méthyl-2-butén-1-yl)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-[4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-, (2E)- [ACD/Index Name]
Sophoradin [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 629.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 348.2±28.0 °C
Index of Refraction: 1.609
Molar Refractivity: 142.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.39
ACD/LogD (pH 5.5): 7.91
ACD/BCF (pH 5.5): 603874.56
ACD/KOC (pH 5.5): 477437.41
ACD/LogD (pH 7.4): 7.76
ACD/BCF (pH 7.4): 425140.44
ACD/KOC (pH 7.4): 336126.03
Polar Surface Area: 78 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 412.4±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) =  10.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-016  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  1.262e-005
       log Kow used: 10.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026186 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.069E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.05  (KowWin est)
  Log Kaw used:  -12.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0465
   Biowin2 (Non-Linear Model)     :   0.6159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1034  (months      )
   Biowin4 (Primary Survey Model) :   3.0744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4486
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9058
 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):  3.61E-011 Pa (2.71E-013 mm Hg)
  Log Koa (Koawin est  ): 22.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+004 
       Octanol/air (Koa) model:  4.55E+009 
   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 = 484.4780 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 487.1380 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.896 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   15.809 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   130.050003 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   131.100006 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.689 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.588 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7.538E+007
      Log Koc:  7.877 

 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: 10.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.49E+010  hours   (3.538E+009 days)
    Half-Life from Model Lake : 9.262E+011  hours   (3.859E+010 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       0.00153         0.151        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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