ChemSpider 2D Image | CRA_10433 | C20H21N3O2

CRA_10433

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID394571

More details:

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

1H-Indole-5-carboximidamide, 2-[3-(cyclopentyloxy)-2-hydroxyphenyl]- [ACD/Index Name]
2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE
2-{5-[Ammonio(imino)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)phenolat [German] [ACD/IUPAC Name]
2-{5-[Ammonio(imino)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate [ACD/IUPAC Name]
2-{5-[Ammonio(imino)méthyl]-1H-indol-2-yl}-6-(cyclopentyloxy)phénolate [French] [ACD/IUPAC Name]
CRA_10433
2-(3-Cyclopentyloxy-2-hydroxy-phenyl)-1H-indole-5-carboxamidine
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate
CHEMBL64579
CRA-10433

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

Density:
Boiling Point: 569.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 298.4±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.15
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.16
Polar Surface Area: 100 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-010 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):  5.264
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.259 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -16.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8356
   Biowin2 (Non-Linear Model)     :   0.8026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1226
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0138
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 19.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  1.54E+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 = 261.9339 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.401 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.983E+006
      Log Koc:  6.297 

 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 = 2.148 (BCF = 140.6)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.499E+014  hours   (2.291E+013 days)
    Half-Life from Model Lake : 5.999E+015  hours   (2.499E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.73e-007       0.98         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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