ChemSpider 2D Image | 2-Chloro-2-nitrobutane | C4H8ClNO2

2-Chloro-2-nitrobutane

  • Molecular FormulaC4H8ClNO2
  • Average mass137.565 Da
  • Monoisotopic mass137.024353 Da
  • ChemSpider ID28833

More details:






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

2-Chlor-2-nitrobutan [German] [ACD/IUPAC Name]
2-Chloro-2-nitrobutane [ACD/IUPAC Name]
2-Chloro-2-nitrobutane [French] [ACD/IUPAC Name]
Butane, 2-chloro-2-nitro- [ACD/Index Name]
22236-53-9 [RN]
4-01-00-00279 [Beilstein]

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

AI3-28040 [DBID]
BRN 1751832 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 161.0±13.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 51.1±19.8 °C
Index of Refraction: 1.442
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.51
ACD/KOC (pH 5.5): 236.11
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.51
ACD/KOC (pH 7.4): 236.11
Polar Surface Area: 46 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 118.8±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  391.3
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1625.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -2.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3867
   Biowin2 (Non-Linear Model)     :   0.0744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4218
   Biowin6 (MITI Non-Linear Model):   0.2284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3540
 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):  460 Pa (3.45 mm Hg)
  Log Koa (Koawin est  ): 5.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-009 
       Octanol/air (Koa) model:  3.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-007 
       Mackay model           :  5.22E-007 
       Octanol/air (Koa) model:  2.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4471 E-12 cm3/molecule-sec
      Half-Life =    23.924 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.61
      Log Koc:  1.855 

 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 = 1.059 (BCF = 11.45)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.99  hours
    Half-Life from Model Lake :      327.3  hours   (13.64 days)

 Removal In Wastewater Treatment:
    Total removal:               4.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.68            574          1000       
   Water     24.6            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 812 hr




                    

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