ChemSpider 2D Image | 1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methylpropyl]-2-methylindoline | C19H27N5

1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methylpropyl]-2-methylindoline

  • Molecular FormulaC19H27N5
  • Average mass325.451 Da
  • Monoisotopic mass325.226654 Da
  • ChemSpider ID569455

More details:

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

1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methyl-propyl]-2-methyl-2,3-dihydro-1H-indole
1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methylpropyl]-2-methylindolin [German] [ACD/IUPAC Name]
1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methylpropyl]-2-methylindoline [ACD/IUPAC Name]
1-[1-(1-Cyclopentyl-1H-tétrazol-5-yl)-2-méthylpropyl]-2-méthylindoline [French] [ACD/IUPAC Name]
1H-Indole, 1-[1-(1-cyclopentyl-1H-tetrazol-5-yl)-2-methylpropyl]-2,3-dihydro-2-methyl- [ACD/Index Name]

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

ASN 03579022 [DBID]
MLS000072862 [DBID]
SMR000002423 [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: 514.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.9±24.3 °C
Index of Refraction: 1.672
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.64
ACD/KOC (pH 5.5): 2043.12
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 305.93
ACD/KOC (pH 7.4): 2093.03
Polar Surface Area: 47 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 257.5±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-008  (Modified Grain method)
    Subcooled liquid VP: 2.34E-006 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):  1.228
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -5.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4420
   Biowin2 (Non-Linear Model)     :   0.0370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1503  (months      )
   Biowin4 (Primary Survey Model) :   3.0216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3192
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5149
 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):  0.000312 Pa (2.34E-006 mm Hg)
  Log Koa (Koawin est  ): 10.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00962 
       Octanol/air (Koa) model:  0.00561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.258 
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.3007 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.314E+005
      Log Koc:  5.800 

 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 = 2.771 (BCF = 590.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.053E+004  hours   (1272 days)
    Half-Life from Model Lake : 3.332E+005  hours   (1.388E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.56  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0256          1.14         1000       
   Water     11.3            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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