ChemSpider 2D Image | Amino(p-nitrobenzoyl)acetaldehyde | C9H8N2O4

Amino(p-nitrobenzoyl)acetaldehyde

  • Molecular FormulaC9H8N2O4
  • Average mass208.171 Da
  • Monoisotopic mass208.048401 Da
  • ChemSpider ID128933

More details:

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

2-Amino-3-(4-nitrophenyl)-3-oxopropanal [ACD/IUPAC Name]
2-Amino-3-(4-nitrophenyl)-3-oxopropanal [German] [ACD/IUPAC Name]
2-Amino-3-(4-nitrophényl)-3-oxopropanal [French] [ACD/IUPAC Name]
Acetaldehyde, amino(p-nitrobenzoyl)-
Amino(p-nitrobenzoyl)acetaldehyde
Benzenepropanal, α-amino-4-nitro-β-oxo- [ACD/Index Name]
1-(4-Nitrophenyl)-2-amino-1,3-propandedione
1-(4-NITROPHENYL)-2-AMINO-1,3-PROPANEDIONE
90417-68-8 [RN]
Nitrophenylaminopropanedione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 373.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.8±27.9 °C
Index of Refraction: 1.594
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 47.43
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.20
Polar Surface Area: 106 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 150.7±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  2.915e+005
       log Kow used: -0.29 (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:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -11.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7887
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4498
   Biowin6 (MITI Non-Linear Model):   0.0985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0176
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 11.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.0421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.1281 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.88
      Log Koc:  1.173 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+010  hours   (4.808E+008 days)
    Half-Life from Model Lake : 1.259E+011  hours   (5.246E+009 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       1.03e-006       2.64         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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