ChemSpider 2D Image | N,N-Dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-1,3-propanediamine | C21H27N5

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

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID1501652

More details:

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

1,3-Propanediamine, N3-(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)-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-1,3-propanediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-(2-méthyl-3-phényl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-1,3-propanediamine [French] [ACD/IUPAC Name]
900276-03-1 [RN]
cid_1970240
N,N-Dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacen-8-yl)-propane-1,3-diamine
N,N-Dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)-propan e-1,3-diamine
N,N-dimethyl-N'-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)propane-1,3-diamine
N1,N1-dimethyl-N3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)propane-1,3-diamine

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

MLS000559116 [DBID]
SMR000149432 [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: 1.650
    Molar Refractivity: 105.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 1.38
    ACD/KOC (pH 7.4): 10.98
    Polar Surface Area: 45 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 289.6±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 4.15E-008 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):  12.56
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -13.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4343
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8346  (months      )
   Biowin4 (Primary Survey Model) :   2.7464  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4301
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5921
 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):  5.53E-006 Pa (4.15E-008 mm Hg)
  Log Koa (Koawin est  ): 18.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  3.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.2089 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.911 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.35E+004
      Log Koc:  4.922 

 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 = 2.640 (BCF = 436.4)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+012  hours   (1.21E+011 days)
    Half-Life from Model Lake : 3.167E+013  hours   (1.32E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       5.18e-008       0.864        1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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