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ChemSpider 2D Image | 5-(3-Carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid | C22H22N2O3

5-(3-Carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid

  • Molecular FormulaC22H22N2O3
  • Average mass362.422 Da
  • Monoisotopic mass362.163055 Da
  • ChemSpider ID8039485

More details:






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

5-(3-Carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-4-carbonsäure [German] [ACD/IUPAC Name]
5-(3-Carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylique [French] [ACD/IUPAC Name]
Cyclohept[b]indole-4-carboxylic acid, 5-[[3-(aminocarbonyl)phenyl]methyl]-5,6,7,8,9,10-hexahydro- [ACD/Index Name]
5-[(3-carbamoylphenyl)methyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid
5-[(3-carbamoylphenyl)methyl]-6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid
CHEMBL516023
I4A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 659.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 352.9±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 357.04
ACD/KOC (pH 5.5): 1276.21
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 7.19
ACD/KOC (pH 7.4): 25.68
Polar Surface Area: 85 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 272.0±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  0.1294
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1741 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 :   1.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.897E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -15.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0714
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0871
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7452
 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-009 Pa (6.08E-011 mm Hg)
  Log Koa (Koawin est  ): 20.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  370 
       Octanol/air (Koa) model:  9.27E+007 
   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 = 160.3298 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.127E+004
      Log Koc:  4.616 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.01E+013  hours   (2.921E+012 days)
    Half-Life from Model Lake : 7.647E+014  hours   (3.186E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       2.17e-006       1.6          1000       
   Water     6.05            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  31.2            8.1e+003     0          
     Persistence Time: 2.62e+003 hr




                    

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