ChemSpider 2D Image | MFCD00010134 | C15H11N3O7

MFCD00010134

  • Molecular FormulaC15H11N3O7
  • Average mass345.264 Da
  • Monoisotopic mass345.059692 Da
  • ChemSpider ID112412

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-[(3,5-Dinitrobenzoyl)amino](phenyl)acetic acid [ACD/IUPAC Name]
(2R)-[(3,5-Dinitrobenzoyl)amino](phenyl)essigsäure [German] [ACD/IUPAC Name]
(2R)-2-[(3,5-dinitrophenyl)formamido]-2-phenylacetic acid
(R)-(-)-N-(3,5-Dinitrobenzoyl)-α-phenylglycine
Acide (2R)-[(3,5-dinitrobenzoyl)amino](phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[(3,5-dinitrobenzoyl)amino]-, (αR)- [ACD/Index Name]
MFCD00010134
N-(3,5-Dinitrobenzoyl)-D-α-phenylglycine
R-(-)-N-(3,5-Dinitrobenzoyl)phenylglycine
(2R)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4719763 [DBID]
250031_ALDRICH [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 569.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.2±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 74.4±3.0 dyne/cm
Molar Volume: 226.0±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.94E-010 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):  90.13
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  355.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.545E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -16.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3840
   Biowin2 (Non-Linear Model)     :   0.1446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3264
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4853
 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):  3.92E-008 Pa (2.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.5 
       Octanol/air (Koa) model:  3.56E+005 
   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 =  16.6177 E-12 cm3/molecule-sec
      Half-Life =     0.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.724 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    :  358
      Log Koc:  2.554 

 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: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+015  hours   (4.998E+013 days)
    Half-Life from Model Lake : 1.309E+016  hours   (5.452E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       4.84e-008       15.4         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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