ChemSpider 2D Image | 2-Amino-4-(4-isopropylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile | C18H19N3

2-Amino-4-(4-isopropylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

  • Molecular FormulaC18H19N3
  • Average mass277.364 Da
  • Monoisotopic mass277.157898 Da
  • ChemSpider ID759799

More details:

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

2-Amino-4-(4-isopropylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(4-isopropylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-isopropylphényl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[b]pyridine-3-carbonitrile, 2-amino-6,7-dihydro-4-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
2-amino-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
2-amino-4-[4-(propan-2-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
352681-49-3 [RN]

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

ChemDiv2_003864 [DBID]
EU-0075504 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.9±28.7 °C
    Index of Refraction: 1.627
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2092.61
    ACD/KOC (pH 5.5): 8270.49
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2109.66
    ACD/KOC (pH 7.4): 8337.86
    Polar Surface Area: 63 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 59.6±5.0 dyne/cm
    Molar Volume: 234.7±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.67E-007 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):  0.2578
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.8699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9302  (months      )
   Biowin4 (Primary Survey Model) :   3.0496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3003
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2135
 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):  7.56E-005 Pa (5.67E-007 mm Hg)
  Log Koa (Koawin est  ): 15.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  490 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6215 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.174E+004
      Log Koc:  4.502 

 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 = 3.397 (BCF = 2492)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.809E+008  hours   (1.587E+007 days)
    Half-Life from Model Lake : 4.155E+009  hours   (1.731E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       2.61e-005       9.64         1000       
   Water     4.82            1.44e+003    1000       
   Soil      66.3            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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