ChemSpider 2D Image | 6-Chloro-4-phenyl-2-(1-pyrrolidinyl)quinazoline | C18H16ClN3

6-Chloro-4-phenyl-2-(1-pyrrolidinyl)quinazoline

  • Molecular FormulaC18H16ClN3
  • Average mass309.793 Da
  • Monoisotopic mass309.103271 Da
  • ChemSpider ID605160

More details:

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

6-Chlor-4-phenyl-2-(1-pyrrolidinyl)chinazolin [German] [ACD/IUPAC Name]
6-Chloro-4-phenyl-2-(1-pyrrolidinyl)quinazoline [ACD/IUPAC Name]
6-Chloro-4-phényl-2-(1-pyrrolidinyl)quinazoline [French] [ACD/IUPAC Name]
6-chloro-4-phenyl-2-(pyrrolidin-1-yl)quinazoline
6-Chloro-4-phenyl-2-pyrrolidin-1-yl-quinazoline
Quinazoline, 6-chloro-4-phenyl-2-(1-pyrrolidinyl)- [ACD/Index Name]
332867-60-4 [RN]
6-chloro-4-phenyl-2-pyrrolidin-1-ylquinazoline
MFCD02050068

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

BAS 01855497 [DBID]
ZINC00067983 [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: 494.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.7±26.5 °C
    Index of Refraction: 1.667
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1218.68
    ACD/KOC (pH 5.5): 5574.84
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1260.78
    ACD/KOC (pH 7.4): 5767.42
    Polar Surface Area: 29 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 241.8±3.0 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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-009  (Modified Grain method)
    Subcooled liquid VP: 4.23E-007 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):  0.2487
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -4.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3405
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0752  (months      )
   Biowin4 (Primary Survey Model) :   2.9523  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1435
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6664
 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):  5.64E-005 Pa (4.23E-007 mm Hg)
  Log Koa (Koawin est  ): 9.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0532 
       Octanol/air (Koa) model:  0.00228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9002 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.438E+005
      Log Koc:  5.158 

 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 = 3.480 (BCF = 3021)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1451  hours   (60.47 days)
    Half-Life from Model Lake : 1.598E+004  hours   (665.8 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.101           9.2          1000       
   Water     5.45            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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