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Search term: MF = 'C_{11}H_{12}N_{2}O_{5}'
ChemSpider 2D Image | 3-Acetamido-3-(4-nitrophenyl)propanoic acid | C11H12N2O5

3-Acetamido-3-(4-nitrophenyl)propanoic acid

  • Molecular FormulaC11H12N2O5
  • Average mass252.223 Da
  • Monoisotopic mass252.074615 Da
  • ChemSpider ID2132312

More details:

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

100061-23-2 [RN]
3-(acetylamino)-3-(4-nitrophenyl)propanoic acid
3-Acetamido-3-(4-nitrophenyl)propanoic acid [ACD/IUPAC Name]
3-Acetamido-3-(4-nitrophenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-acétamido-3-(4-nitrophényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(acetylamino)-4-nitro- [ACD/Index Name]
3-(ACETYLAMINO)-3-(4-NITROPHENYL)PROPANOICACID
3-(Acetylamino)-3-(4-nitrophenyl)propionic acid
3-Acetylamino-3-(4-nitrophenyl)propionic acid
3-Acetylamino-3-(4-nitro-phenyl)-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/005093 [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: 545.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 283.9±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.29
    ACD/LogD (pH 5.5): -0.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.43
    ACD/LogD (pH 7.4): -2.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 184.9±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.73E-007 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):  3496
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -14.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6053
   Biowin2 (Non-Linear Model)     :   0.5629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9665  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1549
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1613
 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):  3.64E-005 Pa (2.73E-007 mm Hg)
  Log Koa (Koawin est  ): 15.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0824 
       Octanol/air (Koa) model:  246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3452 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.86
      Log Koc:  1.770 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+013  hours   (5.019E+011 days)
    Half-Life from Model Lake : 1.314E+014  hours   (5.475E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.28e-009       14.8         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


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