ChemSpider 2D Image | N-(1-Hydroxy-2-methyl-2-propanyl)-3-nitrobenzamide | C11H14N2O4

N-(1-Hydroxy-2-methyl-2-propanyl)-3-nitrobenzamide

  • Molecular FormulaC11H14N2O4
  • Average mass238.240 Da
  • Monoisotopic mass238.095352 Da
  • ChemSpider ID1154859

More details:

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

Benzamide, N-(2-hydroxy-1,1-dimethylethyl)-3-nitro- [ACD/Index Name]
N-(1-Hydroxy-2-methyl-2-propanyl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(1-Hydroxy-2-methyl-2-propanyl)-3-nitrobenzamide [ACD/IUPAC Name]
N-(1-Hydroxy-2-méthyl-2-propanyl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzamide
52944-14-6 [RN]
AC1LQR1U
AGN-PC-0K4HT5
AKOS002264068
MFCD00451523 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01233456 [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: 438.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 218.9±24.6 °C
    Index of Refraction: 1.569
    Molar Refractivity: 61.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.11
    ACD/KOC (pH 5.5): 95.70
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.11
    ACD/KOC (pH 7.4): 95.70
    Polar Surface Area: 95 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 188.7±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-010  (Modified Grain method)
    Subcooled liquid VP: 2.7E-008 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):  1835
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37855 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -13.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5140
   Biowin2 (Non-Linear Model)     :   0.3107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2543
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6622
 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):  3.6E-006 Pa (2.7E-008 mm Hg)
  Log Koa (Koawin est  ): 14.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  30.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2176 E-12 cm3/molecule-sec
      Half-Life =     1.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.11
      Log Koc:  1.324 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.51E+011  hours   (2.296E+010 days)
    Half-Life from Model Lake : 6.011E+012  hours   (2.505E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.78e-007       25.1         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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