ChemSpider 2D Image | 4,4'-Diaminobenzophenone | C13H12N2O

4,4'-Diaminobenzophenone

  • Molecular FormulaC13H12N2O
  • Average mass212.247 Da
  • Monoisotopic mass212.094955 Da
  • ChemSpider ID62364

More details:

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

4,4'-Diaminobenzophenone
611-98-3 [RN]
Bis(4-aminophenyl)methanon [German] [ACD/IUPAC Name]
Bis(4-aminophenyl)methanone [ACD/IUPAC Name]
Bis(4-aminophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, bis(4-aminophenyl)- [ACD/Index Name]
[611-98-3] [RN]
2,2'-(((9H-Fluorene-9,9-diyl)bis(4,1-phenylene))bis(oxy))diethanol
4-(4-aminobenzoyl)aniline
4,4`-diaminobenzophenone
More...

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

2211861 [DBID]
MFCD00038138 [DBID]
Y4N7TYW77X [DBID]
32782_FLUKA [DBID]
378259_ALDRICH [DBID]
AI3-03716 [DBID]
AIDS019237 [DBID]
AIDS-019237 [DBID]
CCRIS 5836 [DBID]
NSC6096 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.7±24.6 °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: 1.66
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.07
ACD/KOC (pH 5.5): 111.23
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.08
ACD/KOC (pH 7.4): 111.45
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) =  1.31

 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):  2859
       log Kow used: 1.31 (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:
       Aromatic Amines

 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]:  9.104E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -11.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1858
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3025  (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): -0.8749
 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  ): 12.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.2592 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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    :  472.3
      Log Koc:  2.674 

 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 = -0.529 (BCF = 0.2959)
       log Kow used: 1.31 (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:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.14e-006       1.31         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement