ChemSpider 2D Image | 3-[(3-Methylbutyl)nitrosoamino]-2-butanone | C9H18N2O2

3-[(3-Methylbutyl)nitrosoamino]-2-butanone

  • Molecular FormulaC9H18N2O2
  • Average mass186.251 Da
  • Monoisotopic mass186.136826 Da
  • ChemSpider ID46418

More details:

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

2-Butanone, 3-[(3-methylbutyl)nitrosoamino]- [ACD/Index Name]
3-[(3-Methylbutyl)(nitroso)amino]-2-butanon [German] [ACD/IUPAC Name]
3-[(3-Methylbutyl)(nitroso)amino]-2-butanone [ACD/IUPAC Name]
3-[(3-Méthylbutyl)(nitroso)amino]-2-butanone [French] [ACD/IUPAC Name]
3-[(3-Methylbutyl)nitrosoamino]-2-butanone
71016-15-4 [RN]
2-Butanone, 3-((3-methylbutyl)nitrosoamino)-
2-Butanone, 3-((isopentyl)nitrosoamino)-
3-((3-Methylbutyl)nitrosoamino)-2-Butanone
3-((Isopentyl)nitrosoamino)-2-butanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5924833 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 295.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 132.2±22.6 °C
Index of Refraction: 1.477
Molar Refractivity: 52.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.59
ACD/KOC (pH 5.5): 162.20
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.59
ACD/KOC (pH 7.4): 162.20
Polar Surface Area: 50 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 31.8±7.0 dyne/cm
Molar Volume: 184.0±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00222  (Modified Grain method)
    Subcooled liquid VP: 0.00391 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1079
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.042E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1412
   Biowin2 (Non-Linear Model)     :   0.0340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0704
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1538
 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):  0.521 Pa (0.00391 mm Hg)
  Log Koa (Koawin est  ): 7.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-006 
       Octanol/air (Koa) model:  4.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000208 
       Mackay model           :  0.00046 
       Octanol/air (Koa) model:  0.000385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9817 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.1
      Log Koc:  2.310 

 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 = 0.812 (BCF = 6.491)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7011  hours   (292.1 days)
    Half-Life from Model Lake : 7.659E+004  hours   (3191 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.347           8.86         1000       
   Water     29.4            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 912 hr

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