ChemSpider 2D Image | 7-Pentacosyn-9-ol | C25H48O

7-Pentacosyn-9-ol

  • Molecular FormulaC25H48O
  • Average mass364.648 Da
  • Monoisotopic mass364.370514 Da
  • ChemSpider ID9286426

More details:

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

7-Pentacosin-9-ol [German] [ACD/IUPAC Name]
7-Pentacosyn-9-ol [ACD/Index Name] [ACD/IUPAC Name]
7-Pentacosyn-9-ol [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 313.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.3±6.0 kJ/mol
Flash Point: 108.9±12.0 °C
Index of Refraction: 1.468
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 11.10
ACD/LogD (pH 5.5): 10.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.57
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 422.4±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) =  10.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-008 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):  2.298e-005
       log Kow used: 10.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6107e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.37  (KowWin est)
  Log Kaw used:  -2.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9495
   Biowin2 (Non-Linear Model)     :   0.9331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7269
   Biowin6 (MITI Non-Linear Model):   0.8222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5282
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 12.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  0.931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2945 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.028 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.21E+005
      Log Koc:  5.914 

 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: 10.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.353  hours
    Half-Life from Model Lake :      262.2  hours   (10.92 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       0.122           4.05         1000       
   Water     3.63            360          1000       
   Soil      30.1            720          1000       
   Sediment  66.1            3.24e+003    0          
     Persistence Time: 1.3e+003 hr

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