ChemSpider 2D Image | n-Butane | C4H10

n-Butane

  • Molecular FormulaC4H10
  • Average mass58.122 Da
  • Monoisotopic mass58.078251 Da
  • ChemSpider ID7555

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

n-Butane
106-97-8 [RN]
Butan [German] [ACD/IUPAC Name]
Butane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Butane [French] [ACD/Index Name] [ACD/IUPAC Name]
Butanen [Dutch]
Butani [Italian]
200-827-9 [EINECS]
203-448-7 [EINECS]
270-670-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UN 1011 [DBID]
18921_FLUKA [DBID]
443670_ALDRICH [DBID]
494402_ALDRICH [DBID]
A 21 [DBID]
CCRIS 2279 [DBID]
CHEBI:25462 [DBID]
D03186 [DBID]
HC 600 [DBID]
HSDB 944 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.6±0.1 g/cm3
Boiling Point: -1.7±3.0 °C at 760 mmHg
Vapour Pressure: 1918.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.4±0.0 kJ/mol
Flash Point: -70.9±6.6 °C
Index of Refraction: 1.354
Molar Refractivity: 20.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.90
ACD/KOC (pH 5.5): 546.85
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.90
ACD/KOC (pH 7.4): 546.85
Polar Surface Area: 0 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 16.7±3.0 dyne/cm
Molar Volume: 94.6±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) =  2.31
    Log Kow (Exper. database match) =  2.89
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  19.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -120.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -138.2 deg C
    BP  (exp database):  -0.5 deg C
    VP  (exp database):  1.82E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  135.6
       log Kow used: 2.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  61.2 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.475 mg/L
    Wat Sol (Exper. database match) =  61.20
       Exper. Ref:  MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-001  atm-m3/mole
   Group Method:   8.48E-001  atm-m3/mole
   Exper Database: 9.50E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.286E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (exp database)
  Log Kaw used:  1.589  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.301
      Log Koa (experimental database):  1.530

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3691  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6389
   Biowin6 (MITI Non-Linear Model):   0.8514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4112
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5392
     BioHC Half-Life (days)     :   3.4614

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.43E+005 Pa (1.82E+003 mm Hg)
  Log Koa (Exp database): 1.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-011 
       Octanol/air (Koa) model:  8.32E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-010 
       Mackay model           :  9.89E-010 
       Octanol/air (Koa) model:  6.65E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6322 E-12 cm3/molecule-sec
      Half-Life =     4.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 1.525 (BCF = 33.52)
       log Kow used: 2.89 (expkow database)

 Volatilization from Water:
    Henry LC:  0.95 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7784  hours   (46.70 min)
    Half-Life from Model Lake :      72.42  hours   (3.017 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.73  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:               97.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.9            101          1000       
   Water     50.1            208          1000       
   Soil      1.38            416          1000       
   Sediment  0.531           1.87e+003    0          
     Persistence Time: 97.3 hr




                    

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