ChemSpider 2D Image | 1-Butylpyrene | C20H18

1-Butylpyrene

  • Molecular FormulaC20H18
  • Average mass258.357 Da
  • Monoisotopic mass258.140839 Da
  • ChemSpider ID157107

More details:

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

1-Butylpyren [German] [ACD/IUPAC Name]
1-Butylpyrene [ACD/IUPAC Name]
1-Butylpyrène [French] [ACD/IUPAC Name]
1-n-butylpyrene
35980-18-8 [RN]
Pyrene, 1-butyl- [ACD/Index Name]
1-Methyl-trans-decahydroquinol-5(axial)-ol
56142-13-3 [RN]
Pyrene, 1-butyl

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 64.8±0.8 kJ/mol
Flash Point: 202.0±13.7 °C
Index of Refraction: 1.734
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42405.70
ACD/KOC (pH 5.5): 71432.00
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42405.70
ACD/KOC (pH 7.4): 71432.00
Polar Surface Area: 0 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 227.8±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-007  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  0.001901
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00084464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-005  atm-m3/mole
   Group Method:   9.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.361E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -3.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1303
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0524  (months      )
   Biowin4 (Primary Survey Model) :   2.9733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0610
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4899
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6238
     BioHC Half-Life (days)     : 420.4901

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 10.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  0.0025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1204 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.542E+005
      Log Koc:  5.878 

 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 = 4.654 (BCF = 4.511e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      98.26  hours   (4.094 days)
    Half-Life from Model Lake :       1207  hours   (50.28 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0201          2            1000       
   Water     1.59            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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