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Search term: 19795-96-1 (Found by approved synonym)
ChemSpider 2D Image | MFCD00368115 | C21H13NO4

MFCD00368115

  • Molecular FormulaC21H13NO4
  • Average mass343.332 Da
  • Monoisotopic mass343.084473 Da
  • ChemSpider ID79615

More details:

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

19795-96-1 [RN]
2-(9,10-Dioxo-9,10-dihydro-anthracen-1-ylamino)-benzoic acid
2-[(9,10-Dihydro-9,10-dioxo-1-anthracenyl)amino]benzoic acid
2-[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)amino]benzoic acid [ACD/IUPAC Name]
243-320-8 [EINECS]
Acide 2-[(9,10-dioxo-9,10-dihydro-1-anthracényl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]- [ACD/Index Name]
MFCD00368115
N-ANTHRAQUINONYL-1-ANTHRANILIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

470TN2GY8F [DBID]
BAS 00336034 [DBID]
EU-0000455 [DBID]
UNII:470TN2GY8F [DBID]
UNII-470TN2GY8F [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 573.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 300.6±30.1 °C
    Index of Refraction: 1.731
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 78.67
    ACD/KOC (pH 5.5): 235.69
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 4.91
    ACD/KOC (pH 7.4): 14.72
    Polar Surface Area: 83 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 73.4±3.0 dyne/cm
    Molar Volume: 237.6±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-009 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):  0.001137
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.682E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -15.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5409
   Biowin2 (Non-Linear Model)     :   0.0947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2359
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0097
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 21.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  2.1E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8461 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.3
      Log Koc:  2.286 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.679E+013  hours   (3.616E+012 days)
    Half-Life from Model Lake : 9.468E+014  hours   (3.945E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       4.72e-008       2.3          1000       
   Water     2.03            900          1000       
   Soil      42.4            1.8e+003     1000       
   Sediment  55.6            8.1e+003     0          
     Persistence Time: 3.88e+003 hr

    Click to predict properties on the Chemicalize site


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