ChemSpider 2D Image | Oncostemonol B | C30H42O5

Oncostemonol B

  • Molecular FormulaC30H42O5
  • Average mass482.651 Da
  • Monoisotopic mass482.303223 Da
  • ChemSpider ID9929712

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenediol, 5-[(8Z)-16-[3-(acetyloxy)-5-hydroxyphenyl]-8-hexadecen-1-yl]- [ACD/Index Name]
3-[(8Z)-16-(3,5-Dihydroxyphenyl)-8-hexadecen-1-yl]-5-hydroxyphenyl acetate [ACD/IUPAC Name]
3-[(8Z)-16-(3,5-Dihydroxyphenyl)-8-hexadecen-1-yl]-5-hydroxyphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-[(8Z)-16-(3,5-dihydroxyphényl)-8-hexadécén-1-yl]-5-hydroxyphényle [French] [ACD/IUPAC Name]
Oncostemonol B
3-[(8Z)-16-(3,5-dihydroxyphenyl)hexadec-8-en-1-yl]-5-hydroxyphenyl acetate
8('Z)-1-acetoxy-3-hydroxy-5-[16'-(3'',5''-dihydroxyphenyl)-8'-hexadecen-1'-yl]benzene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458522/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 657.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 208.7±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 142.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.08
ACD/LogD (pH 5.5): 8.17
ACD/BCF (pH 5.5): 948700.19
ACD/KOC (pH 5.5): 660642.94
ACD/LogD (pH 7.4): 8.16
ACD/BCF (pH 7.4): 930441.25
ACD/KOC (pH 7.4): 647928.06
Polar Surface Area: 87 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 440.6±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) =  9.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-016  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  2.428e-005
       log Kow used: 9.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0355e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.56  (KowWin est)
  Log Kaw used:  -13.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1487
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3563
   Biowin6 (MITI Non-Linear Model):   0.1425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5192
 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):  3.08E-011 Pa (2.31E-013 mm Hg)
  Log Koa (Koawin est  ): 23.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+004 
       Octanol/air (Koa) model:  5.43E+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 = 275.5879 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 283.1879 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.944 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.194 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 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    :  2.044E+008
      Log Koc:  8.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.099E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.301  days   
  Kb Half-Life at pH 7:      73.010  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.208E+012  hours   (1.337E+011 days)
    Half-Life from Model Lake : 3.499E+013  hours   (1.458E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00477         0.647        1000       
   Water     1.74            900          1000       
   Soil      34.3            1.8e+003     1000       
   Sediment  63.9            8.1e+003     0          
     Persistence Time: 3.55e+003 hr

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