ChemSpider 2D Image | 3,4-dihydroxy-5-nitrobenzophenone | C13H9NO5

3,4-dihydroxy-5-nitrobenzophenone

  • Molecular FormulaC13H9NO5
  • Average mass259.214 Da
  • Monoisotopic mass259.048065 Da
  • ChemSpider ID4677741

More details:

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

(3,4-Dihydroxy-5-nitrophenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(3,4-Dihydroxy-5-nitrophenyl)(phenyl)methanone [ACD/IUPAC Name]
(3,4-Dihydroxy-5-nitrophényl)(phényl)méthanone [French] [ACD/IUPAC Name]
3,4-dihydroxy-5-nitrobenzophenone
Methanone, (3,4-dihydroxy-5-nitrophenyl)phenyl- [ACD/Index Name]
(3,4-Dihydroxy-5-nitrophenyl)phenylmethanone
(3,4-Dihydroxy-5-nitro-phenyl)-phenyl-methanone
125628-96-8 [RN]
METHANONE,(3,4-DIHYDROXY-5-NITROPHENYL)PHENYL-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 458.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 196.8±17.2 °C
Index of Refraction: 1.677
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 43.91
ACD/KOC (pH 5.5): 388.25
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.27
Polar Surface Area: 103 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 71.4±3.0 dyne/cm
Molar Volume: 176.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 6.08E-008 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):  131
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  808.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.853E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -10.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.4956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0571
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0583
 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):  8.11E-006 Pa (6.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  8.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9025 E-12 cm3/molecule-sec
      Half-Life =     3.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3397
      Log Koc:  3.531 

 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 = 0.448 (BCF = 2.807)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.598E+009  hours   (1.499E+008 days)
    Half-Life from Model Lake : 3.925E+010  hours   (1.635E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       4.01e-005       88.4         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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