ChemSpider 2D Image | Dimethyl 2-methyl-3,3-oxaziridinedicarboxylate | C6H9NO5

Dimethyl 2-methyl-3,3-oxaziridinedicarboxylate

  • Molecular FormulaC6H9NO5
  • Average mass175.139 Da
  • Monoisotopic mass175.048065 Da
  • ChemSpider ID802767

More details:

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

2-Méthyl-3,3-oxaziridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,3-Oxaziridinedicarboxylic acid, 2-methyl-, dimethyl ester [ACD/Index Name]
Dimethyl 2-methyl-3,3-oxaziridinedicarboxylate [ACD/IUPAC Name]
Dimethyl 2-methyloxaziridine-3,3-dicarboxylate
Dimethyl-2-methyl-3,3-oxaziridindicarboxylat [German] [ACD/IUPAC Name]
107607-12-5 [RN]
AC1LJ9SE
AGN-PC-0JY27L
AKOS022112123
dimethyl 2-methyl-1,2-oxaziridine-3,3-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00507083 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 159.7±50.0 °C at 760 mmHg
    Vapour Pressure: 2.5±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.6±3.0 kJ/mol
    Flash Point: 50.4±30.1 °C
    Index of Refraction: 1.475
    Molar Refractivity: 36.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.80
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.80
    Polar Surface Area: 68 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 129.0±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.634  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.152e+004
       log Kow used: -0.11 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -5.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8286
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9474
   Biowin6 (MITI Non-Linear Model):   0.9437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6068
 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):  76.9 Pa (0.577 mm Hg)
  Log Koa (Koawin est  ): 5.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-008 
       Octanol/air (Koa) model:  8.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-006 
       Mackay model           :  3.12E-006 
       Octanol/air (Koa) model:  6.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7000 E-12 cm3/molecule-sec
      Half-Life =     1.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-006 (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 :  1.237E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.775  years  
  Kb Half-Life at pH 7:      17.753  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.369E+004  hours   (570.5 days)
    Half-Life from Model Lake : 1.495E+005  hours   (6228 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       0.961           33.3         1000       
   Water     41.1            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.0757          3.24e+003    0          
     Persistence Time: 487 hr

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