ChemSpider 2D Image | 2,5-diaminobenzophenone | C13H12N2O

2,5-diaminobenzophenone

  • Molecular FormulaC13H12N2O
  • Average mass212.247 Da
  • Monoisotopic mass212.094955 Da
  • ChemSpider ID453186

More details:






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

(2,5-Diaminophenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2,5-Diaminophenyl)(phenyl)methanone [ACD/IUPAC Name]
(2,5-Diaminophényl)(phényl)méthanone [French] [ACD/IUPAC Name]
2,5-diaminobenzophenone
Methanone, (2,5-diaminophenyl)phenyl- [ACD/Index Name]
Benzophenone, 2,5-diamino
  • Gas Chromatography
    • Retention Index (Kovats):

      2226 (estimated with error: 89) NIST Spectra mainlib_111125
    • Retention Index (Normal Alkane):

      2198 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 18330944; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±25.9 °C
Index of Refraction: 1.673
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.08
ACD/KOC (pH 5.5): 162.58
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.36
ACD/KOC (pH 7.4): 185.42
Polar Surface Area: 69 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 172.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  1705
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3537.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-para)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -11.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3139
   Biowin2 (Non-Linear Model)     :   0.0778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0512
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6567
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 12.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.5456 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.1
      Log Koc:  2.683 

 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 = -0.326 (BCF = 0.4715)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.51E+009  hours   (1.463E+008 days)
    Half-Life from Model Lake : 3.829E+010  hours   (1.596E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.89e-006       1.58         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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