ChemSpider 2D Image | N-(3-Methoxyphenyl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine | C23H22N4O

N-(3-Methoxyphenyl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID1438577

More details:






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

(3-Methoxy-phenyl)-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-amine
5H-Cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine, 6,7-dihydro-N-(3-methoxyphenyl)-2-methyl-3-phenyl- [ACD/Index Name]
N-(3-Methoxyphenyl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amin [German] [ACD/IUPAC Name]
N-(3-Methoxyphenyl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine [ACD/IUPAC Name]
N-(3-Méthoxyphényl)-2-méthyl-3-phényl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine [French] [ACD/IUPAC Name]
(3-Methoxy-phenyl)-(2-methyl-3-phenyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacen-8-yl)-amine
896835-99-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
cid_1853866

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

MLS000331825 [DBID]
SMR000221281 [DBID]
ZINC02221561 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 753.84
ACD/KOC (pH 5.5): 3964.46
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 771.99
ACD/KOC (pH 7.4): 4059.92
Polar Surface Area: 51 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 289.8±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-011  (Modified Grain method)
    Subcooled liquid VP: 4.37E-009 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):  0.06988
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -12.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7614
   Biowin2 (Non-Linear Model)     :   0.8348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9849  (months      )
   Biowin4 (Primary Survey Model) :   3.0813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3283
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7193
 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):  5.83E-007 Pa (4.37E-009 mm Hg)
  Log Koa (Koawin est  ): 18.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15 
       Octanol/air (Koa) model:  4.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.3405 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.093 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.801E+004
      Log Koc:  4.580 

 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 = 3.649 (BCF = 4457)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.758E+011  hours   (7.325E+009 days)
    Half-Life from Model Lake : 1.918E+012  hours   (7.991E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       5.83e-006       0.636        1000       
   Water     3.46            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  39.2            1.3e+004     0          
     Persistence Time: 4.58e+003 hr




                    

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