ChemSpider 2D Image | 1966666 | C7H6N2O4

1966666

  • Molecular FormulaC7H6N2O4
  • Average mass182.133 Da
  • Monoisotopic mass182.032761 Da
  • ChemSpider ID377287

More details:






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

(Aminooxy)(4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
(Aminooxy)(4-nitrophenyl)methanone [ACD/IUPAC Name]
(Aminooxy)(4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
1966666
35657-36-4 [RN]
Methanone, (aminooxy)(4-nitrophenyl)- [ACD/Index Name]
MFCD11976095
NbzONH2
O-(4-Nitrobenzoyl)hydroxylamine
(S)-N-Boc-2-aminomethylmorpholine
More...

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

CCRIS 4693 [DBID]
NSC191040 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White to Off-white Solid Novochemy [NC-43106]
    • Safety:

      20/21/22 Novochemy [NC-43106]
      20/21/36/37/39 Novochemy [NC-43106]
      GHS07; GHS09 Novochemy [NC-43106]
      H332; H403 Novochemy [NC-43106]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43106]
      R52/444 Novochemy [NC-43106]
      Warning Novochemy [NC-43106]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 361.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.4±28.4 °C
Index of Refraction: 1.604
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.31
ACD/KOC (pH 5.5): 82.05
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 82.05
Polar Surface Area: 98 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 126.3±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000254  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  2.568e+004
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7391e+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 :   3.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -7.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3558
   Biowin2 (Non-Linear Model)     :   0.1104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0156
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 7.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  1.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1553 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.9
      Log Koc:  2.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.667E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.888  hours  
  Kb Half-Life at pH 7:       1.203  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+006  hours   (9.353E+004 days)
    Half-Life from Model Lake : 2.449E+007  hours   (1.02E+006 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       0.00488         12.1         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 976 hr




                    

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