ChemSpider 2D Image | N,N-Dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-1,4-benzenediamine | C24H25N5

N,N-Dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-1,4-benzenediamine

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID1497874

More details:






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

1,4-Benzenediamine, N4-(6,7-dihydro-2-methyl-3-phenyl-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-N1,N1-dimethyl- [ACD/Index Name]
N,N-Dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-1,4-benzenediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-(2-méthyl-3-phényl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-1,4-benzoldiamin [German] [ACD/IUPAC Name]
900268-78-2 [RN]
N,N-Dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacen-8-yl)-benzene-1,4-diamine
N,N-dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)benzene-1,4-diamine
N1,N1-dimethyl-N4-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)benzene-1,4-diamine

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

ZINC02350154 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 116.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 716.03
    ACD/KOC (pH 5.5): 3254.57
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1280.21
    ACD/KOC (pH 7.4): 5818.93
    Polar Surface Area: 45 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 309.3±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) =  5.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  542.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
        Subcooled liquid VP: 2.31E-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):  0.04806
           log Kow used: 5.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6305 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.72E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.417E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.74  (KowWin est)
      Log Kaw used:  -13.153  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.893
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4181
       Biowin2 (Non-Linear Model)     :   0.0458
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7594  (months      )
       Biowin4 (Primary Survey Model) :   2.6974  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6467
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0518
     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):  3.08E-007 Pa (2.31E-009 mm Hg)
      Log Koa (Koawin est  ): 18.893
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.74 
           Octanol/air (Koa) model:  1.92E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 405.0404 E-12 cm3/molecule-sec
          Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    19.013 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.488E+005
          Log Koc:  5.173 
    
     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 = 3.723 (BCF = 5290)
           log Kow used: 5.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.666E+011  hours   (2.778E+010 days)
        Half-Life from Model Lake : 7.272E+012  hours   (3.03E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.65  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.89  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       2.93e-006       0.634        1000       
       Water     3.15            1.44e+003    1000       
       Soil      55.3            2.88e+003    1000       
       Sediment  41.6            1.3e+004     0          
         Persistence Time: 4.76e+003 hr
    
    
    
    
                        

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