ChemSpider 2D Image | N,N-Dimethyl-N'-[5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-benzenediamine | C24H27N5

N,N-Dimethyl-N'-[5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-benzenediamine

  • Molecular FormulaC24H27N5
  • Average mass385.505 Da
  • Monoisotopic mass385.226654 Da
  • ChemSpider ID1428869

More details:

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

1,4-Benzenediamine, N4-[5-(1,1-dimethylethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N1,N1-dimethyl- [ACD/Index Name]
N,N-Dimethyl-N'-[5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-benzenediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-[5-(2-méthyl-2-propanyl)-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-N'-[5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-benzoldiamin [German] [ACD/IUPAC Name]
1-N-(5-tert-butyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
896811-14-6 [RN]
N'-(5-tert-butyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethylbenzene-1,4-diamine
N-(5-tert-Butyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-N',N'-dimethyl-benzene-1,4-diamine

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

ZINC02202587 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 119.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 680.94
    ACD/KOC (pH 5.5): 2801.70
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1796.69
    ACD/KOC (pH 7.4): 7392.45
    Polar Surface Area: 45 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 341.4±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-011  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  0.03555
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.521E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -12.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0692
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7674  (months      )
   Biowin4 (Primary Survey Model) :   2.7466  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5172
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0802
 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):  8.33E-007 Pa (6.25E-009 mm Hg)
  Log Koa (Koawin est  ): 18.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6 
       Octanol/air (Koa) model:  8.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.0314 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.108 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.045E+005
      Log Koc:  5.019 

 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 = 3.830 (BCF = 6768)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.035E+011  hours   (8.478E+009 days)
    Half-Life from Model Lake :  2.22E+012  hours   (9.248E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       3.24e-006       0.637        1000       
   Water     2.71            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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