ChemSpider 2D Image | (11Z)-11-Triacontene | C30H60

(11Z)-11-Triacontene

  • Molecular FormulaC30H60
  • Average mass420.797 Da
  • Monoisotopic mass420.469513 Da
  • ChemSpider ID8963603

  • Double-bond stereo - Double-bond stereo

More details:

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

(11Z)-11-Triaconten [German] [ACD/IUPAC Name]
(11Z)-11-Triacontene [ACD/IUPAC Name]
(11Z)-11-Triacontène [French] [ACD/IUPAC Name]
11-Triacontene, (11Z)- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 493.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.2±0.8 kJ/mol
Flash Point: 285.8±10.5 °C
Index of Refraction: 1.458
Molar Refractivity: 141.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 16.18
ACD/LogD (pH 5.5): 14.87
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.87
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 517.4±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) =  14.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  1.348e-010
       log Kow used: 14.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2081e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E+002  atm-m3/mole
   Group Method:   1.77E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.321E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.86  (KowWin est)
  Log Kaw used:  4.191  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7641
   Biowin2 (Non-Linear Model)     :   0.6727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8659  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7582
   Biowin6 (MITI Non-Linear Model):   0.8375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5702
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0092
     BioHC Half-Life (days)     : 102.1300

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4169 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.0169 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.389 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.283 Hrs (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 =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.577E+008
      Log Koc:  8.553 

 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: 14.86 (estimated)

 Volatilization from Water:
    Henry LC:  380 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.093  hours
    Half-Life from Model Lake :      194.8  hours   (8.118 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       0.0444          1.2          1000       
   Water     3.73            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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