ChemSpider 2D Image | Anilinephthalein | C20H16N2O2

Anilinephthalein

  • Molecular FormulaC20H16N2O2
  • Average mass316.353 Da
  • Monoisotopic mass316.121185 Da
  • ChemSpider ID61490

More details:

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

1(3H)-Isobenzofuranone, 3,3-bis(4-aminophenyl)- [ACD/Index Name]
208-105-5 [EINECS]
3,3-Bis(4-aminophenyl)-1(3H)-isobenzofuranone
3,3-Bis(4-aminophenyl)-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3,3-Bis(4-aminophenyl)-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3,3-Bis(4-aminophényl)-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3,3-Bis-(4-amino-phenyl)-3H-isobenzofuran-1-one
3,3-Bis(p-aminophenyl)phthalide
509-77-3 [RN]
Anilinephthalein
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CYN5889K4F [DBID]
BAS 00431469 [DBID]
UNII:CYN5889K4F [DBID]
UNII-CYN5889K4F [DBID]
ZINC04713050 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 271.0±26.4 °C
Index of Refraction: 1.710
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 37.61
ACD/KOC (pH 5.5): 455.68
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.91
ACD/KOC (pH 7.4): 495.71
Polar Surface Area: 78 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 237.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-011  (Modified Grain method)
    MP  (exp database):  203 deg C
    Subcooled liquid VP: 5.36E-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):  134
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.190E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -12.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1197
   Biowin2 (Non-Linear Model)     :   0.0501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1582  (months      )
   Biowin4 (Primary Survey Model) :   3.2501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0271
 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):  7.15E-007 Pa (5.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2 
       Octanol/air (Koa) model:  87.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.131E+004
      Log Koc:  4.710 

 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 = 0.982 (BCF = 9.601)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+011  hours   (4.172E+009 days)
    Half-Life from Model Lake : 1.092E+012  hours   (4.551E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       9.13e-006       1.28         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.098           1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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