ChemSpider 2D Image | Fendosal | C25H19NO3

Fendosal

  • Molecular FormulaC25H19NO3
  • Average mass381.423 Da
  • Monoisotopic mass381.136505 Da
  • ChemSpider ID37284

More details:

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

2-Hydroxy-5-(2-phenyl-4,5-dihydro-3H-benzo[e]indol-3-yl)benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-(2-phenyl-4,5-dihydro-3H-benzo[e]indol-3-yl)benzoic acid [ACD/IUPAC Name]
3-(3-Carboxy-4-hydroxyphenyl)-2-phenyl-4,5-dihydro-3H-benz[e]indole
5-(4,5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)-2-hydroxybenzoic Acid
5-(4,5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)salicylic acid
5-20-08-00484 [Beilstein]
53597-27-6 [RN]
9Z709558TZ
Acide 2-hydroxy-5-(2-phényl-4,5-dihydro-3H-benzo[e]indol-3-yl)benzoïque [French] [ACD/IUPAC Name]
Alnovin [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3965 [DBID]
AIDS129515 [DBID]
AIDS-129515 [DBID]
BRN 1665211 [DBID]
CCRIS 4693 [DBID]
HP 129 [DBID]
HP-129 [DBID]
NSC 351522 [DBID]
NSC351522 [DBID]
  • Miscellaneous

    • Chemical Class:

      A benzoindole that is 4,5-dihydro-3<element>H</element>-benzo[<ital>e</ital>]indole in which the nitrogen is substituted by a 3-carboxy-4-hydroxyphenyl group. A non-narcotic analgesic and non-steroida l anti-inflammatory drug, it has greater analgesic and inflammatory responses than aspirin but with less gastrointestinal toxicity. ChEBI CHEBI:135595
      A benzoindole that is 4,5-dihydro-3H-benzo[e]indole in which the nitrogen is substituted by a 3-carboxy-4-hydroxyphenyl group. A non-narcotic analgesic and non-steroida; l anti-inflammatory drug, it h as greater analgesic and inflammatory responses than aspirin but with less gastrointestinal toxicity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:135595
      A benzoindole that is 4,5-dihydro-3H-benzo[e]indole in which the nitrogen is substituted by a 3-carboxy-4-hydroxyphenyl group. A non-narcotic analgesic and non-steroidal anti-inflammatory drug, it has greater analgesic and inflammatory responses than aspirin but with less gastrointestinal toxicity. ChEBI CHEBI:135595

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 348.0±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 111.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.65
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 53.43
ACD/KOC (pH 5.5): 79.79
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 45.95
ACD/KOC (pH 7.4): 68.62
Polar Surface Area: 62 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 294.9±7.0 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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-013  (Modified Grain method)
    Subcooled liquid VP: 4.92E-011 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):  0.00788
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038234 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -10.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8361
   Biowin2 (Non-Linear Model)     :   0.7459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1929  (months      )
   Biowin4 (Primary Survey Model) :   2.9932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0026
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1348
 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):  6.56E-009 Pa (4.92E-011 mm Hg)
  Log Koa (Koawin est  ): 17.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  457 
       Octanol/air (Koa) model:  5.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2203 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec
      Half-Life =     0.073 Days (at 7E11 mol/cm3)
      Half-Life =      1.746 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.391E+005
      Log Koc:  5.143 

 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: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.157E+009  hours   (8.989E+007 days)
    Half-Life from Model Lake : 2.354E+010  hours   (9.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00776         0.975        1000       
   Water     1.69            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63.7            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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