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ChemSpider 2D Image | (2E)-N-Hydroxy-1-methoxy-3-methyl-4-nitro-1,5-dihydro-2H-phosphol-2-imine 1-oxide | C6H9N2O5P

(2E)-N-Hydroxy-1-methoxy-3-methyl-4-nitro-1,5-dihydro-2H-phosphol-2-imine 1-oxide

  • Molecular FormulaC6H9N2O5P
  • Average mass220.120 Da
  • Monoisotopic mass220.024902 Da
  • ChemSpider ID4907268
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E) 1-Oxyde de N-hydroxy-1-méthoxy-3-méthyl-4-nitro-1,5-dihydro-2H-phosphol-2-imine [French] [ACD/IUPAC Name]
(2E)-N-Hydroxy-1-methoxy-3-methyl-4-nitro-1,5-dihydro-2H-phosphol-2-imin-1-oxid [German] [ACD/IUPAC Name]
(2E)-N-Hydroxy-1-methoxy-3-methyl-4-nitro-1,5-dihydro-2H-phosphol-2-imine 1-oxide [ACD/IUPAC Name]
2H-Phosphol-2-one, 1,5-dihydro-1-methoxy-3-methyl-4-nitro-, oxime, 1-oxide, (2E)- [ACD/Index Name]
2-(hydroxyimino)-1-methoxy-3-methyl-4-nitrophospholen-1-one

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

Density: 1.7±0.1 g/cm3
Boiling Point: 358.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.0±6.0 kJ/mol
Flash Point: 170.8±30.7 °C
Index of Refraction: 1.622
Molar Refractivity: 45.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 115 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 75.1±7.0 dyne/cm
Molar Volume: 130.5±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) =  -1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-007  (Modified Grain method)
    Subcooled liquid VP: 2.25E-006 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):  2.39e+005
       log Kow used: -1.44 (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
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.004E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (KowWin est)
  Log Kaw used:  -10.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6428
   Biowin2 (Non-Linear Model)     :   0.4708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0778
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5569
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 9.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.00043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.0332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6518 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.004 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.739375 E-17 cm3/molecule-sec
      Half-Life =     1.550 Days (at 7E11 mol/cm3)
      Half-Life =     37.199 Hrs
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.9
      Log Koc:  2.360 

 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: -1.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.713E+009  hours   (7.139E+007 days)
    Half-Life from Model Lake : 1.869E+010  hours   (7.788E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.83e-006       7.89         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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