Found 156 results

Search term: MF = 'C_{29}H_{33}N_{5}'
ChemSpider 2D Image | N-(1-Benzyl-4-piperidinyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine | C29H33N5

N-(1-Benzyl-4-piperidinyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine

  • Molecular FormulaC29H33N5
  • Average mass451.606 Da
  • Monoisotopic mass451.273590 Da
  • ChemSpider ID1191742

More details:

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

N-(1-Benzyl-4-piperidinyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]chinazolin-9-amin [German] [ACD/IUPAC Name]
N-(1-Benzyl-4-piperidinyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine [ACD/IUPAC Name]
N-(1-Benzyl-4-pipéridinyl)-2-(3-méthylphényl)-5,6,7,8-tétrahydropyrazolo[5,1-b]quinazolin-9-amine [French] [ACD/IUPAC Name]
Pyrazolo[5,1-b]quinazolin-9-amine, 5,6,7,8-tetrahydro-2-(3-methylphenyl)-N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]

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

ASN 08737265 [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: 1.685
Molar Refractivity: 137.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 36.19
ACD/KOC (pH 5.5): 91.38
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 2247.05
ACD/KOC (pH 7.4): 5673.27
Polar Surface Area: 45 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 362.7±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  0.02129
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -15.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3856
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5991  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7866
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5560
 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):  5.8E-009 Pa (4.35E-011 mm Hg)
  Log Koa (Koawin est  ): 21.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  517 
       Octanol/air (Koa) model:  1.76E+009 
   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 = 345.1239 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.314 Min
   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    :  1.23E+007
      Log Koc:  7.090 

 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 = 4.568 (BCF = 3.699e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.272E+013  hours   (2.197E+012 days)
    Half-Life from Model Lake : 5.751E+014  hours   (2.396E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       8.21e-007       0.744        1000       
   Water     0.69            4.32e+003    1000       
   Soil      54              8.64e+003    1000       
   Sediment  45.3            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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