ChemSpider 2D Image | 2-Heptadecanylbenzene | C23H40

2-Heptadecanylbenzene

  • Molecular FormulaC23H40
  • Average mass316.564 Da
  • Monoisotopic mass316.312988 Da
  • ChemSpider ID496110

More details:

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

(1-Methylhexadecyl)benzene
2-Heptadecanylbenzene [ACD/IUPAC Name]
2-Heptadécanylbenzène [French] [ACD/IUPAC Name]
2-Heptadecanylbenzol [German] [ACD/IUPAC Name]
Benzene, (1-methylhexadecyl)- [ACD/Index Name]
55125-25-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 400.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.6±0.8 kJ/mol
Flash Point: 194.9±9.9 °C
Index of Refraction: 1.480
Molar Refractivity: 105.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 11.00
ACD/LogD (pH 5.5): 10.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9967083.00
ACD/LogD (pH 7.4): 10.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9967083.00
Polar Surface Area: 0 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 370.6±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) =  10.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-006  (Modified Grain method)
    Subcooled liquid VP: 3.03E-005 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):  1.495e-005
       log Kow used: 10.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9357e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-001  atm-m3/mole
   Group Method:   1.54E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.32  (KowWin est)
  Log Kaw used:  1.354  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8880
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4943
   Biowin6 (MITI Non-Linear Model):   0.5748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3827
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9567
     BioHC Half-Life (days)     :  90.5026

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00404 Pa (3.03E-005 mm Hg)
  Log Koa (Koawin est  ): 8.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  0.000227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0261 
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  0.0178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8652 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.513E+006
      Log Koc:  6.654 

 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: 10.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.54 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.816  hours
    Half-Life from Model Lake :        169  hours   (7.042 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           9.55         1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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