ChemSpider 2D Image | 1-Nitroacetone | C3H5NO3

1-Nitroacetone

  • Molecular FormulaC3H5NO3
  • Average mass103.077 Da
  • Monoisotopic mass103.026939 Da
  • ChemSpider ID59675

More details:






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

1-Nitro-2-propanone
1-Nitroaceton [German] [ACD/IUPAC Name]
1-Nitroacetone [ACD/IUPAC Name]
1-Nitroacétone [French] [ACD/IUPAC Name]
1-nitropropan-2-one
2-Propanone, 1-nitro- [ACD/Index Name]
[10230-68-9]
10230-68-9 [RN]
1-nitroaceton
1-Nitro-propan-2-one
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 172.1±23.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 73.8±15.4 °C
Index of Refraction: 1.414
Molar Refractivity: 22.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.58
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 88.0±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.727e+004
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.343e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.158E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -5.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7053
   Biowin2 (Non-Linear Model)     :   0.7488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9489  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5730
   Biowin6 (MITI Non-Linear Model):   0.6968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3906
 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):  316 Pa (2.37 mm Hg)
  Log Koa (Koawin est  ): 5.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-009 
       Octanol/air (Koa) model:  1.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-007 
       Mackay model           :  7.59E-007 
       Octanol/air (Koa) model:  1.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2320 E-12 cm3/molecule-sec
      Half-Life =    46.103 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.548
      Log Koc:  0.406 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.101E+004  hours   (875.2 days)
    Half-Life from Model Lake : 2.292E+005  hours   (9552 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.631           1.11e+003    1000       
   Water     39.1            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 559 hr




                    

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