ChemSpider 2D Image | 2-(2-Hydroxy-2-methylpropanoyl)-N-(4-nitrophenyl)hydrazinecarboxamide | C11H14N4O5

2-(2-Hydroxy-2-methylpropanoyl)-N-(4-nitrophenyl)hydrazinecarboxamide

  • Molecular FormulaC11H14N4O5
  • Average mass282.253 Da
  • Monoisotopic mass282.096405 Da
  • ChemSpider ID3015117

More details:

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

2-(2-Hydroxy-2-methylpropanoyl)-N-(4-nitrophenyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
2-(2-Hydroxy-2-methylpropanoyl)-N-(4-nitrophenyl)hydrazinecarboxamide [ACD/IUPAC Name]
2-(2-Hydroxy-2-méthylpropanoyl)-N-(4-nitrophényl)hydrazinecarboxamide [French] [ACD/IUPAC Name]
Propanoic acid, 2-hydroxy-2-methyl-, 2-[[(4-nitrophenyl)amino]carbonyl]hydrazide [ACD/Index Name]
2-hydroxy-2-methyl-N-{[(4-nitrophenyl)amino]carbonylamino}propanamide
2-HYDROXY-2-METHYL-N-{[(4-NITROPHENYL)CARBAMOYL]AMINO}PROPANAMIDE
MFCD05990387

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

ZINC05041501 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.91
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.36
Polar Surface Area: 136 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 196.2±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-013  (Modified Grain method)
    Subcooled liquid VP: 6.32E-011 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):  2717
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8976e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.176E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -15.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1242
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1937  (months      )
   Biowin4 (Primary Survey Model) :   3.1787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5868
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2531
 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):  8.43E-009 Pa (6.32E-011 mm Hg)
  Log Koa (Koawin est  ): 16.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  356 
       Octanol/air (Koa) model:  1.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0322 E-12 cm3/molecule-sec
      Half-Life =     0.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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]:
    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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.323E+014  hours   (1.385E+013 days)
    Half-Life from Model Lake : 3.625E+015  hours   (1.511E+014 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       6.5e-007        19.7         1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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