ChemSpider 2D Image | 4-Butylbiphenyl | C16H18

4-Butylbiphenyl

  • Molecular FormulaC16H18
  • Average mass210.314 Da
  • Monoisotopic mass210.140854 Da
  • ChemSpider ID2055605

More details:

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

1,1'-Biphenyl, 4-butyl- [ACD/Index Name]
41638-55-5 [RN]
4-Butyl biphenyl
4-Butyl-1,1'-biphenyl
4-Butylbiphenyl [ACD/IUPAC Name]
4-Butylbiphenyl [German] [ACD/IUPAC Name]
4-Butylbiphényle [French] [ACD/IUPAC Name]
MFCD00100665 [MDL number]
"4-BUTYL-1,1`-BIPHENYL"
"4-BUTYL-1,1`-BIPHENYL"|"4-BUTYL-1,1`-BIPHENYL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1TY72T98FQ [DBID]
545163_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:1TY72T98FQ [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 320.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.0±0.8 kJ/mol
Flash Point: 153.9±10.3 °C
Index of Refraction: 1.544
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8561.89
ACD/KOC (pH 5.5): 22726.03
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8561.89
ACD/KOC (pH 7.4): 22726.03
Polar Surface Area: 0 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 220.5±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000141  (Modified Grain method)
    Subcooled liquid VP: 0.000382 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):  0.4505
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-003  atm-m3/mole
   Group Method:   1.41E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.661E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -1.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9386
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9799  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2039
   Biowin6 (MITI Non-Linear Model):   0.1530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2717
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6628
     BioHC Half-Life (days)     :  45.9993

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0509 Pa (0.000382 mm Hg)
  Log Koa (Koawin est  ): 7.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-005 
       Octanol/air (Koa) model:  3.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00212 
       Mackay model           :  0.00469 
       Octanol/air (Koa) model:  0.00027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3922 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.654E+004
      Log Koc:  4.823 

 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 = 3.749 (BCF = 5607)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.082  hours
    Half-Life from Model Lake :      144.3  hours   (6.013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.32  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    88.81  percent
    Total to Air:                1.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            22.5         1000       
   Water     8.15            360          1000       
   Soil      47.9            720          1000       
   Sediment  42.5            3.24e+003    0          
     Persistence Time: 724 hr

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