ChemSpider 2D Image | MFCD00130066 | C10H9NO5

MFCD00130066

  • Molecular FormulaC10H9NO5
  • Average mass223.182 Da
  • Monoisotopic mass223.048065 Da
  • ChemSpider ID199809

More details:

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

3-Nitro-γ-oxo-benzenebutanoic acid
4-(3-Nitrophenyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(3-Nitrophenyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(3-nitrophényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 3-nitro-γ-oxo- [ACD/Index Name]
MFCD00130066
3-(m-Nitrobenzoyl)propionic acid
3-NITRO-γ-OXO-BENZENEBUTANOICACID
4-(3-nitrophenyl)-4-oxo-butanoic acid
4-(3-nitrophenyl)-4-oxobutanoic acid; 4-(3-Nitro-phenyl)-4-oxo-butyric acid
More...

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

AE-562/12222001 [DBID]
BAS 00222443 [DBID]
BIM-0048940.P001 [DBID]
CBMicro_048874 [DBID]
NSC23237 [DBID]
NSC44437 [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: 404.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 176.8±11.6 °C
Index of Refraction: 1.583
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.49
ACD/LogD (pH 7.4): -1.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 160.4±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 2.26E-005 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):  2943
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12306 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 :   3.82E-013  atm-m3/mole
   Group Method:   1.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -10.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4158
   Biowin2 (Non-Linear Model)     :   0.0773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2912
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0872
 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):  0.00301 Pa (2.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000996 
       Octanol/air (Koa) model:  0.273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0347 
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3357 E-12 cm3/molecule-sec
      Half-Life =     2.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0542 (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: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.997E+009  hours   (2.916E+008 days)
    Half-Life from Model Lake : 7.634E+010  hours   (3.181E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.84e-006       59.2         1000       
   Water     32.3            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 627 hr

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