ChemSpider 2D Image | 11-Icosyn-1-ol | C20H38O


  • Molecular FormulaC20H38O
  • Average mass294.515 Da
  • Monoisotopic mass294.292267 Da
  • ChemSpider ID9360596

More details:

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

11-Eicosyn-1-ol [ACD/Index Name]
11-Icosin-1-ol [German] [ACD/IUPAC Name]
11-Icosyn-1-ol [ACD/IUPAC Name]
11-Icosyn-1-ol [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 400.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 169.2±14.2 °C
Index of Refraction: 1.467
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 7.75
ACD/BCF (pH 5.5): 456173.53
ACD/KOC (pH 5.5): 391180.50
ACD/LogD (pH 7.4): 7.75
ACD/BCF (pH 7.4): 456173.53
ACD/KOC (pH 7.4): 391180.50
Polar Surface Area: 20 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 339.5±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-008  (Modified Grain method)
    Subcooled liquid VP: 4.67E-007 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):  0.006506
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -2.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8745
   Biowin2 (Non-Linear Model)     :   0.8567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8213  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8375
   Biowin6 (MITI Non-Linear Model):   0.9128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0134
 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):  6.23E-005 Pa (4.67E-007 mm Hg)
  Log Koa (Koawin est  ): 10.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0482 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1442 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.415 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): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.381E+004
      Log Koc:  4.642 

 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 = 1.963 (BCF = 91.84)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      37.51  hours   (1.563 days)
    Half-Life from Model Lake :      553.1  hours   (23.05 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.15            4.83         1000       
   Water     3.7             360          1000       
   Soil      29.8            720          1000       
   Sediment  66.3            3.24e+003    0          
     Persistence Time: 1.28e+003 hr


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