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ChemSpider 2D Image | Dimethyl nitrosomalonate | C5H7NO5

Dimethyl nitrosomalonate

  • Molecular FormulaC5H7NO5
  • Average mass161.113 Da
  • Monoisotopic mass161.032425 Da
  • ChemSpider ID240539

More details:

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

Dimethyl nitrosomalonate [ACD/IUPAC Name]
Dimethyl-nitrosomalonat [German] [ACD/IUPAC Name]
Nitrosomalonate de diméthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-nitroso-, dimethyl ester [ACD/Index Name]
500364-41-0 [RN]
dimethyl 2-nitrosomalonate
PROPANEDIOIC ACID NITROSO-,DIMETHYL ESTER
Propanedioic acid, nitroso-, dimethyl ester (9CI)

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

NSC118613 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 169.4±30.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 59.5±19.0 °C
Index of Refraction: 1.469
Molar Refractivity: 33.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 33.85
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.63
Polar Surface Area: 82 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 120.8±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.335e+005
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -5.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0192
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1235  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8704
   Biowin6 (MITI Non-Linear Model):   0.9374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8548
 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):  820 Pa (6.15 mm Hg)
  Log Koa (Koawin est  ): 5.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-009 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-007 
       Mackay model           :  2.93E-007 
       Octanol/air (Koa) model:  8.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1690 E-12 cm3/molecule-sec
      Half-Life =     4.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-007 (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]:
  Total Kb for pH > 8 at 25 deg C :  9.256E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.667  days   
  Kb Half-Life at pH 7:       2.373  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.926E+004  hours   (1219 days)
    Half-Life from Model Lake : 3.193E+005  hours   (1.33E+004 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       0.554           118          1000       
   Water     39.5            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 550 hr

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