ChemSpider 2D Image | LSM-20639 | C19H22N4

LSM-20639

  • Molecular FormulaC19H22N4
  • Average mass306.405 Da
  • Monoisotopic mass306.184448 Da
  • ChemSpider ID1441159

More details:

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

5H-Cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine, 6,7-dihydro-2-methyl-N-(1-methylethyl)-3-phenyl- [ACD/Index Name]
LSM-20639
N-Isopropyl-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amin [German] [ACD/IUPAC Name]
N-Isopropyl-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine [ACD/IUPAC Name]
N-Isopropyl-2-méthyl-3-phényl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine [French] [ACD/IUPAC Name]
2-methyl-3-phenyl-N-(propan-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine
896838-49-6 [RN]
Isopropyl-(2-methyl-3-phenyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacen-8-yl)-amine

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

ZINC02226885 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.673
    Molar Refractivity: 92.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 252.43
    ACD/KOC (pH 5.5): 1531.49
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 462.05
    ACD/KOC (pH 7.4): 2803.29
    Polar Surface Area: 42 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 246.7±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-009  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  0.5397
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.342E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -10.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6600
   Biowin2 (Non-Linear Model)     :   0.5698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1845  (months      )
   Biowin4 (Primary Survey Model) :   3.0966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4161
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7611
 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):  6.04E-005 Pa (4.53E-007 mm Hg)
  Log Koa (Koawin est  ): 15.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.642 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.2747 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): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.138E+004
      Log Koc:  4.497 

 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 = 3.195 (BCF = 1565)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+009  hours   (5.619E+007 days)
    Half-Life from Model Lake : 1.471E+010  hours   (6.13E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       1.01e-005       1.14         1000       
   Water     5.92            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

    Click to predict properties on the Chemicalize site


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