ChemSpider 2D Image | (2R)-2-Chlorobutane | C4H9Cl

(2R)-2-Chlorobutane

  • Molecular FormulaC4H9Cl
  • Average mass92.567 Da
  • Monoisotopic mass92.039276 Da
  • ChemSpider ID19952591

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Chlorobutane [ACD/IUPAC Name]
(-)-(2R)-Chlorobutane
(-)-2-Chlorobutane
(-)-sec-Butyl chloride
(2R)-2-Chlorbutan [German] [ACD/IUPAC Name]
(2R)-2-Chlorobutane [French] [ACD/IUPAC Name]
(R)-2-Chlorobutane
22157-31-9 [RN]
2-Chlorobutane [ACD/IUPAC Name]
2-CHLOROBUTANE, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GRV78Y270O [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 69.2±8.0 °C at 760 mmHg
Vapour Pressure: 146.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.2±0.0 kJ/mol
Flash Point: -15.0±0.0 °C
Index of Refraction: 1.393
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.88
ACD/KOC (pH 5.5): 495.57
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.88
ACD/KOC (pH 7.4): 495.57
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 106.3±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) =  2.49
    Log Kow (Exper. database match) =  2.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  59.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -101.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  143  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -140 deg C
    BP  (exp database):  68 deg C
    VP  (exp database):  1.57E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1255
       log Kow used: 2.33 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1661.1 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-002  atm-m3/mole
   Group Method:   2.08E-002  atm-m3/mole
   Exper Database: 2.41E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (exp database)
  Log Kaw used:  -0.006  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5921
   Biowin2 (Non-Linear Model)     :   0.4604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8214  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4374
   Biowin6 (MITI Non-Linear Model):   0.3972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5224
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.09E+004 Pa (157 mm Hg)
  Log Koa (Koawin est  ): 2.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-010 
       Octanol/air (Koa) model:  5.32E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-009 
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  4.26E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4592 E-12 cm3/molecule-sec
      Half-Life =     7.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    87.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.496E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.313E+009  years  
  Kb Half-Life at pH 7: 2.313E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.094 (BCF = 12.42)
       log Kow used: 2.33 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0241 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.005  hours
    Half-Life from Model Lake :      91.64  hours   (3.818 days)

 Removal In Wastewater Treatment:
    Total removal:              90.40  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.93  percent
    Total to Air:               89.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.4            112          1000       
   Water     51.2            360          1000       
   Soil      7.12            720          1000       
   Sediment  0.275           3.24e+003    0          
     Persistence Time: 121 hr

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