ChemSpider 2D Image | Pentatriacontane | C35H72

Pentatriacontane

  • Molecular FormulaC35H72
  • Average mass492.946 Da
  • Monoisotopic mass492.563416 Da
  • ChemSpider ID11907

More details:

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

630-07-9 [RN]
MFCD00059397
Pentatriacontan [German] [ACD/IUPAC Name]
Pentatriacontane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Pentatriacontane [French] [ACD/Index Name] [ACD/IUPAC Name]
[630-07-9] [RN]
KP13LFH341
N-PENTATRIACONTANE
Pentatriacontane (8CI)(9CI)
TL8004361

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

1711999 [DBID]
76968_FLUKA [DBID]
NSC 125400 [DBID]
NSC125400 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 489.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 72.8±0.8 kJ/mol
Flash Point: 355.9±8.0 °C
Index of Refraction: 1.454
Molar Refractivity: 164.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 32
#Rule of 5 Violations: 1
ACD/LogP: 19.35
ACD/LogD (pH 5.5): 17.63
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 17.63
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 606.3±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) =  17.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-008  (Modified Grain method)
    MP  (exp database):  75 deg C
    BP  (exp database):  490 deg C
    VP  (exp database):  5.39E-12 mm Hg at 25 deg C
    Subcooled liquid VP: 1.68E-011 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.469e-013
       log Kow used: 17.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9296e-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 :   6.32E+003  atm-m3/mole
   Group Method:   3.79E+004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E+005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  17.53  (KowWin est)
  Log Kaw used:  5.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7297
   Biowin2 (Non-Linear Model)     :   0.4246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8771
   Biowin6 (MITI Non-Linear Model):   0.9246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8991
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6649
     BioHC Half-Life (days)     : 462.3209

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24E-009 Pa (1.68E-011 mm Hg)
  Log Koa (Koawin est  ): 12.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+003 
       Octanol/air (Koa) model:  0.322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4367 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.634E+009
      Log Koc:  9.883 

 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: 17.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.266  hours
    Half-Life from Model Lake :      210.9  hours   (8.787 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       0.0738          5.53         1000       
   Water     1.88            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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