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
N1,N1-dimethyl-N4-{11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-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, version: 14.00

    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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