ChemSpider 2D Image | 9-(4-Benzyl-1-piperidinyl)-2-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline | C30H34N4O2

9-(4-Benzyl-1-piperidinyl)-2-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

  • Molecular FormulaC30H34N4O2
  • Average mass482.617 Da
  • Monoisotopic mass482.268188 Da
  • ChemSpider ID2481250

More details:

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

9-(4-Benzyl-1-piperidinyl)-2-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]chinazolin [German] [ACD/IUPAC Name]
9-(4-Benzyl-1-piperidinyl)-2-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline [ACD/IUPAC Name]
9-(4-Benzyl-1-pipéridinyl)-2-(3,5-diméthoxyphényl)-5,6,7,8-tétrahydropyrazolo[5,1-b]quinazoline [French] [ACD/IUPAC Name]
Pyrazolo[5,1-b]quinazoline, 2-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-9-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]

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

ASN 08737718 [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: 1.657
Molar Refractivity: 141.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 13951.29
ACD/KOC (pH 5.5): 29966.16
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17966.13
ACD/KOC (pH 7.4): 38589.71
Polar Surface Area: 52 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 386.1±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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-014  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  7.723e-005
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -12.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8684
   Biowin2 (Non-Linear Model)     :   0.8765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5590  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3796
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7286
 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):  2.49E-009 Pa (1.87E-011 mm Hg)
  Log Koa (Koawin est  ): 21.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  2.85E+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 = 435.7360 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.674 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    :  3.772E+006
      Log Koc:  6.577 

 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 = 3.045 (BCF = 1109)
       log Kow used: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.13E+011  hours   (1.304E+010 days)
    Half-Life from Model Lake : 3.414E+012  hours   (1.423E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000297        0.589        1000       
   Water     0.608           4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  48.3            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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