ChemSpider 2D Image | N,N-Dimethyl-N'-(3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-benzenediamine | C23H25N5

N,N-Dimethyl-N'-(3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-benzenediamine

  • Molecular FormulaC23H25N5
  • Average mass371.478 Da
  • Monoisotopic mass371.210999 Da
  • ChemSpider ID12254735

More details:

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

1,4-Benzenediamine, N1,N1-dimethyl-N4-(3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)- [ACD/Index Name]
N,N-Dimethyl-N'-(3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-benzenediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-(3-phényl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N,N-dimethyl-N'-(3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,4-diamine
890627-14-2 [RN]
dimethyl{4-[(3-phenyl-5-propyl(8-hydropyrazolo[1,5-a]pyrimidin-7-yl))amino]phenyl}amine
N,N-Dimethyl-N'-(3-phenyl-5-propyl-pyrazolo[1,5-a]pyrimidin-7-yl)-benzene-1,4-diamine
N1,N1-dimethyl-N4-(3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,4-diamine
N1,N1-dimethyl-N4-{3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl}benzene-1,4-diamine

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: 1.633
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 295.51
ACD/KOC (pH 5.5): 1570.52
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 731.14
ACD/KOC (pH 7.4): 3885.73
Polar Surface Area: 45 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 321.7±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.41  (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):  0.09148
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -12.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3144
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9356  (months      )
   Biowin4 (Primary Survey Model) :   2.8517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5502
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6827
 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  ): 18.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6 
       Octanol/air (Koa) model:  4.46E+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 = 404.9945 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.015 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    :  8.454E+004
      Log Koc:  4.927 

 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 = 3.538 (BCF = 3450)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.649E+011  hours   (1.104E+010 days)
    Half-Life from Model Lake :  2.89E+012  hours   (1.204E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       2.85e-006       0.634        1000       
   Water     4.05            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement