ChemSpider 2D Image | 2-Methyl-2-nitrosopropane | C4H9NO

2-Methyl-2-nitrosopropane

  • Molecular FormulaC4H9NO
  • Average mass87.120 Da
  • Monoisotopic mass87.068413 Da
  • ChemSpider ID21764

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

2-Methyl-2-nitrosopropan [German] [ACD/IUPAC Name]
2-Methyl-2-nitrosopropane [ACD/IUPAC Name]
2-Méthyl-2-nitrosopropane [French] [ACD/IUPAC Name]
Propane, 2-methyl-2-nitroso- [ACD/Index Name]
2-Methyl-2-nitroso-propane
2-methyl-2-nitrosopropane (en)
2-METHYL-2-NITROSOPROPANE DIMER
2-metil-2-nitrosopropano [Portuguese]
2-MNP
31107-20-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 150348 [DBID]
NSC150348 [DBID]
ZINC04701625 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 67.9±9.0 °C at 760 mmHg
Vapour Pressure: 154.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.7±3.0 kJ/mol
Flash Point: 4.0±24.1 °C
Index of Refraction: 1.407
Molar Refractivity: 24.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.40
ACD/KOC (pH 5.5): 159.68
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.40
ACD/KOC (pH 7.4): 159.68
Polar Surface Area: 29 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 25.3±7.0 dyne/cm
Molar Volume: 101.0±7.0 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  29.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  644  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2435
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1542.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.032E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -1.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5221
   Biowin2 (Non-Linear Model)     :   0.5121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7945  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5218
   Biowin6 (MITI Non-Linear Model):   0.6149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.59E+004 Pa (644 mm Hg)
  Log Koa (Koawin est  ): 3.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-011 
       Octanol/air (Koa) model:  1.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-009 
       Mackay model           :  2.8E-009 
       Octanol/air (Koa) model:  9.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5018 E-12 cm3/molecule-sec
      Half-Life =    21.314 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.03E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.59
      Log Koc:  1.861 

 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 = 0.847 (BCF = 7.025)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000525 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.993  hours
    Half-Life from Model Lake :        100  hours   (4.167 days)

 Removal In Wastewater Treatment:
    Total removal:              20.58  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:               18.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.6            511          1000       
   Water     30.9            360          1000       
   Soil      46.4            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 255 hr




                    

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