ChemSpider 2D Image | PC4935000 | C13H10N2O3

PC4935000

  • Molecular FormulaC13H10N2O3
  • Average mass242.230 Da
  • Monoisotopic mass242.069138 Da
  • ChemSpider ID14916

More details:






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

(2-Amino-5-nitrophenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2-Amino-5-nitrophenyl)(phenyl)methanone [ACD/IUPAC Name]
(2-Amino-5-nitrophényl)(phényl)méthanone [French] [ACD/IUPAC Name]
1775-95-7 [RN]
217-207-9 [EINECS]
2-Amino-5-nitrobenzophenone
Methanone, (2-amino-5-nitrophenyl)phenyl- [ACD/Index Name]
PC4935000
(2-amino-5-nitrophenyl)-phenylmethanone
(2-Amino-5-nitrophenyl)phenylmethanone
More...

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

MFCD00007364 [DBID]
211737_ALDRICH [DBID]
BRN 0748830 [DBID]
CCRIS 4693 [DBID]
ZINC03861498 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34115]
    • Safety:

      20/21/22 Novochemy [NC-34115]
      20/21/36/37/39 Novochemy [NC-34115]
      26-37 Alfa Aesar B23773
      36/37/38 Alfa Aesar B23773
      GHS07 Biosynth W-107828
      GHS07; GHS09 Novochemy [NC-34115]
      H304; H403 Novochemy [NC-34115]
      H315; H319; H335 Biosynth W-107828
      H315-H319-H335 Alfa Aesar B23773
      P261; P305+P351+P338 Biosynth W-107828
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23773
      P301+P310; P337+P313 Novochemy [NC-34115]
      R22 Novochemy [NC-34115]
      Warning Alfa Aesar B23773
      Warning Biosynth W-107828
      Warning Novochemy [NC-34115]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23773
      Xi Abblis Chemicals AB1002667
    • Target Organs:

      Intermediates TargetMol T0526
    • Bio Activity:

      Others TargetMol T0526
  • Gas Chromatography
    • Retention Index (Kovats):

      2310 (estimated with error: 89) NIST Spectra mainlib_163157, replib_248306, replib_238560
      2390 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 1775957; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
      2380 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 220 C; CAS no: 1775957; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Schutz, H., Benzodiazepines, Springer-Verlag, New York, 1982, 438.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2388 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1775957; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1775957; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2365 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 1775957; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Augsburger, M.; Rivier, L.; Mangin, P., Comparison of different immunoassays and GC-MS screening of benzodiazepines in urine, J. Pharm. Biomed. Anal., 18, 1998, 681-687.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 478.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.9±25.9 °C
Index of Refraction: 1.657
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.14
ACD/KOC (pH 5.5): 729.34
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.14
ACD/KOC (pH 7.4): 729.34
Polar Surface Area: 89 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 181.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-007  (Modified Grain method)
    MP  (exp database):  161-165 deg C
    Subcooled liquid VP: 6.96E-006 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):  30.23
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.952E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -9.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2284
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1703
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5929
 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):  0.000928 Pa (6.96E-006 mm Hg)
  Log Koa (Koawin est  ): 13.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  6.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0417 E-12 cm3/molecule-sec
      Half-Life =     0.762 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  343.3
      Log Koc:  2.536 

 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 = 1.108 (BCF = 12.81)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.363E+008  hours   (1.401E+007 days)
    Half-Life from Model Lake : 3.668E+009  hours   (1.528E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       2.31e-005       18.3         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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