ChemSpider 2D Image | 2,2-Dimethyl-1-nitrobutane | C6H13NO2

2,2-Dimethyl-1-nitrobutane

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID15024929

More details:

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

2,2-Dimethyl-1-nitrobutan [German] [ACD/IUPAC Name]
2,2-Dimethyl-1-nitrobutane [ACD/IUPAC Name]
2,2-Diméthyl-1-nitrobutane [French] [ACD/IUPAC Name]
2625-29-8 [RN]
Butane, 2,2-dimethyl-1-nitro- [ACD/Index Name]
1-nitro-2,2-dimethylbutane
MFCD18910926

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

Density: 0.9±0.1 g/cm3
Boiling Point: 172.8±9.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 50.4±11.5 °C
Index of Refraction: 1.424
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.33
ACD/KOC (pH 5.5): 268.16
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.83
ACD/KOC (pH 7.4): 260.35
Polar Surface Area: 46 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 140.4±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  396.5
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1240 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-004  atm-m3/mole
   Group Method:   2.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -2.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5012
   Biowin2 (Non-Linear Model)     :   0.3596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4896
   Biowin6 (MITI Non-Linear Model):   0.5138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3151
 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):  301 Pa (2.26 mm Hg)
  Log Koa (Koawin est  ): 4.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-009 
       Octanol/air (Koa) model:  7.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-007 
       Mackay model           :  7.96E-007 
       Octanol/air (Koa) model:  5.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7807 E-12 cm3/molecule-sec
      Half-Life =     6.007 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.8
      Log Koc:  2.107 

 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 = 1.077 (BCF = 11.93)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.728  hours
    Half-Life from Model Lake :      136.7  hours   (5.696 days)

 Removal In Wastewater Treatment:
    Total removal:              13.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:               10.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.56            144          1000       
   Water     24.3            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 511 hr

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