ChemSpider 2D Image | 2-Methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine | C16H16N4

2-Methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID2414778

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

2-Methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amin [German] [ACD/IUPAC Name]
2-Methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine [ACD/IUPAC Name]
2-Méthyl-3-phényl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine [French] [ACD/IUPAC Name]
5H-Cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine, 6,7-dihydro-2-methyl-3-phenyl- [ACD/Index Name]
2-methyl-3-phenyl-5,6,7,9-tetrahydrocyclopenta[1,2-d]pyrazolo[1,5-a]pyrimidine -8-ylamine
2-methyl-3-phenyl-5,6,7,9-tetrahydrocyclopenta[1,2-d]pyrazolo[1,5-a]pyrimidine-8-ylamine
2-Methyl-3-phenyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacen-8-ylamine
2-Methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-ylamine
878417-33-5 [RN]
AC1MKU7C
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12711215 [DBID]
ZINC03882740 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.744
Molar Refractivity: 77.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 25.86
ACD/KOC (pH 5.5): 300.31
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.06
ACD/KOC (pH 7.4): 546.51
Polar Surface Area: 56 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 192.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  16.51
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  422.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.907E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6801
   Biowin2 (Non-Linear Model)     :   0.7065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2411
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4361
 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):  8.99E-005 Pa (6.74E-007 mm Hg)
  Log Koa (Koawin est  ): 14.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0334 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8982 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7583
      Log Koc:  3.880 

 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 = 2.073 (BCF = 118.4)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.857E+009  hours   (2.024E+008 days)
    Half-Life from Model Lake : 5.298E+010  hours   (2.208E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       3.82e-006       1.25         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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