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ChemSpider 2D Image | 1,2,3,4-Tetrahydrocyclopenta[b]indole-7-carbonitrile | C12H10N2

1,2,3,4-Tetrahydrocyclopenta[b]indole-7-carbonitrile

  • Molecular FormulaC12H10N2
  • Average mass182.221 Da
  • Monoisotopic mass182.084396 Da
  • ChemSpider ID19896083

More details:






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

1,2,3,4-Tetrahydrocyclopenta[b]indol-7-carbonitril [German] [ACD/IUPAC Name]
1,2,3,4-Tetrahydrocyclopenta[b]indole-7-carbonitrile [ACD/IUPAC Name]
1,2,3,4-Tétrahydrocyclopenta[b]indole-7-carbonitrile [French] [ACD/IUPAC Name]
628294-80-4 [RN]
CYCLOPENT[B]INDOLE-7-CARBONITRILE, 1,2,3,4-TETRAHYDRO- [ACD/Index Name]
1,2,3,4-TETRAHYDRO-CYCLOPENT[B]INDOLE-7-CARBONITRILE
1H,2H,3H,4H-CYCLOPENTA[B]INDOLE-7-CARBONITRILE
Cyclopent[b]indole-7-carbonitrile,1,2,3,4-tetrahydro-
http://en.atomaxchem.com/628294-80-4.html
MFCD07778370 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 383.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 129.7±11.7 °C
Index of Refraction: 1.686
Molar Refractivity: 54.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 274.80
ACD/KOC (pH 5.5): 1938.45
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.80
ACD/KOC (pH 7.4): 1938.45
Polar Surface Area: 40 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 143.6±5.0 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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-006  (Modified Grain method)
    Subcooled liquid VP: 9.39E-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):  69
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-009  atm-m3/mole
   Group Method:   4.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.430E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -6.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0771
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1747
   Biowin6 (MITI Non-Linear Model):   0.1040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1862
 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):  0.0125 Pa (9.39E-005 mm Hg)
  Log Koa (Koawin est  ): 9.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  0.00118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00858 
       Mackay model           :  0.0188 
       Octanol/air (Koa) model:  0.0865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2527 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3632
      Log Koc:  3.560 

 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 = 1.668 (BCF = 46.54)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.657E+005  hours   (6904 days)
    Half-Life from Model Lake : 1.808E+006  hours   (7.532E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0295          3.5          1000       
   Water     13.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.377           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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