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ChemSpider 2D Image | 4-NITROHIPPURIC ACID | C9H8N2O5

4-NITROHIPPURIC ACID

  • Molecular FormulaC9H8N2O5
  • Average mass224.170 Da
  • Monoisotopic mass224.043320 Da
  • ChemSpider ID16594

More details:

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

[(4-nitrobenzoyl)amino]acetic acid
220-156-5 [EINECS]
2645-07-0 [RN]
4-NITROBENZOYLGLYCINE
4-NITROHIPPURIC ACID
Glycine, N-(4-nitrobenzoyl)- [ACD/Index Name]
N-(4-Nitrobenzoyl)glycin [German] [ACD/IUPAC Name]
N-(4-Nitrobenzoyl)glycine [ACD/IUPAC Name]
N-(4-Nitrobenzoyl)glycine [French] [ACD/IUPAC Name]
N-[(4-nitrophenyl)carbonyl]glycine
More...

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

9HIU46T98M [DBID]
233439_ALDRICH [DBID]
BRN 1125394 [DBID]
CCRIS 6077 [DBID]
MFCD00007349 [DBID]
NCGC00091799-01 [DBID]
NSC 33334 [DBID]
NSC33334 [DBID]
SDCCGMLS-0065545.P001 [DBID]
UNII:9HIU46T98M [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 531.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 275.0±25.9 °C
Index of Refraction: 1.605
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 152.8±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  379.2
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93276 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 :   2.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -12.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6186
   Biowin2 (Non-Linear Model)     :   0.6573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8446  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0069  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2477
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1148
 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):  9.2E-005 Pa (6.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  4.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0474 E-12 cm3/molecule-sec
      Half-Life =     1.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.632 (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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.076E+011  hours   (1.282E+010 days)
    Half-Life from Model Lake : 3.355E+012  hours   (1.398E+011 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       1.73e-007       28.4         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

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