ChemSpider 2D Image | 2-(3-Chlorophenyl)-9-(4-morpholinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline | C20H21ClN4O

2-(3-Chlorophenyl)-9-(4-morpholinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

  • Molecular FormulaC20H21ClN4O
  • Average mass368.860 Da
  • Monoisotopic mass368.140381 Da
  • ChemSpider ID563894

More details:

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

2-(3-Chlorophenyl)-9-(4-morpholinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline [ACD/IUPAC Name]
2-(3-Chlorophényl)-9-(4-morpholinyl)-5,6,7,8-tétrahydropyrazolo[5,1-b]quinazoline [French] [ACD/IUPAC Name]
2-(3-Chloro-phenyl)-9-morpholin-4-yl-5,6,7,8-tetrahydro-pyrazolo[5,1-b]quinazoline
2-(3-Chlorphenyl)-9-(4-morpholinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]chinazolin [German] [ACD/IUPAC Name]
Pyrazolo[5,1-b]quinazoline, 2-(3-chlorophenyl)-5,6,7,8-tetrahydro-9-(4-morpholinyl)- [ACD/Index Name]

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

ASN 08737407 [DBID]
MLS000076335 [DBID]
SMR000008512 [DBID]
ZINC01341684 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 331.18
ACD/KOC (pH 5.5): 2033.22
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 446.00
ACD/KOC (pH 7.4): 2738.09
Polar Surface Area: 43 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 258.7±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.3123
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -11.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0538
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7642  (months      )
   Biowin4 (Primary Survey Model) :   2.7154  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4144
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3391
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  8.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.3256 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.277 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9613
      Log Koc:  3.983 

 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 = 3.071 (BCF = 1179)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.086E+010  hours   (8.693E+008 days)
    Half-Life from Model Lake : 2.276E+011  hours   (9.483E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       1.34e-005       0.909        1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement