ChemSpider 2D Image | 3-[(E)-(3-Methoxyphenyl)diazenyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-amine | C25H20N6O

3-[(E)-(3-Methoxyphenyl)diazenyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-amine

  • Molecular FormulaC25H20N6O
  • Average mass420.466 Da
  • Monoisotopic mass420.169861 Da
  • ChemSpider ID10015578

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(E)-(3-Methoxyphenyl)diazenyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-amin [German] [ACD/IUPAC Name]
3-[(E)-(3-Methoxyphenyl)diazenyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-amine [ACD/IUPAC Name]
3-[(E)-(3-Méthoxyphényl)diazényl]-5,7-diphénylpyrazolo[1,5-a]pyrimidin-2-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-2-amine, 3-[(E)-2-(3-methoxyphenyl)diazenyl]-5,7-diphenyl- [ACD/Index Name]
(E)-3-((3-methoxyphenyl)diazenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-amine
791826-82-9 [RN]
HYBVJSXLRDFMHN-UHFFFAOYSA-N

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

AO-476/43250154 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 124.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 5013.67
    ACD/KOC (pH 5.5): 15491.94
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5015.99
    ACD/KOC (pH 7.4): 15499.12
    Polar Surface Area: 90 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 324.2±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-011 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):  0.01555
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.646E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -15.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4599
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8206  (months      )
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3384
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 21.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  6.73E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2449 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.419E+005
      Log Koc:  5.384 

 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 = 1.000 (BCF = 10)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.885E+014  hours   (1.619E+013 days)
    Half-Life from Model Lake : 4.239E+015  hours   (1.766E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       1.27e-006       2.33         1000       
   Water     3.89            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

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