ChemSpider 2D Image | Nitrosobis(2-oxopropyl)amine | C6H10N2O3

Nitrosobis(2-oxopropyl)amine

  • Molecular FormulaC6H10N2O3
  • Average mass158.155 Da
  • Monoisotopic mass158.069138 Da
  • ChemSpider ID39524

More details:

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

Nitrosobis(2-oxopropyl)amine
1,1'-(Nitrosoimino)diaceton [German] [ACD/IUPAC Name]
1,1'-(Nitrosoimino)diacetone [ACD/IUPAC Name]
1,1'-(Nitrosoimino)diacétone [French] [ACD/IUPAC Name]
1,1'-(nitrosoimino)dipropan-2-one
2-Propanone, 1,1'-(nitrosoimino)bis- [ACD/Index Name]
60599-38-4 [RN]
MFCD00126918
N-Nitrosobis(2-oxopropyl)amine
Triglycerol monolaurate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2245698 [DBID]
CCRIS 460 [DBID]
  • Miscellaneous

    • Chemical Class:

      A nitrosamine that is iminodiacetone that is substituted by a nitroso group at the <element>N</element>-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible). ChEBI CHEBI:134609
      A nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are ; not susceptible). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134609
      A nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible). ChEBI CHEBI:134609

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

Density: 1.2±0.1 g/cm3
Boiling Point: 315.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 144.8±23.7 °C
Index of Refraction: 1.497
Molar Refractivity: 39.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.58
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.58
Polar Surface Area: 67 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 134.7±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    Subcooled liquid VP: 0.00348 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):  7.704e+004
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -7.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1614
   Biowin2 (Non-Linear Model)     :   0.0322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3722
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0549
 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):  0.464 Pa (0.00348 mm Hg)
  Log Koa (Koawin est  ): 7.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-006 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000233 
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2333 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+006  hours   (8.269E+004 days)
    Half-Life from Model Lake : 2.165E+007  hours   (9.021E+005 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       0.00515         19.4         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 978 hr

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