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Search term: MF = 'C_{18}H_{17}N_{3}'
ChemSpider 2D Image | 4-Phenyl-2-(1-pyrrolidinyl)quinazoline | C18H17N3

4-Phenyl-2-(1-pyrrolidinyl)quinazoline

  • Molecular FormulaC18H17N3
  • Average mass275.348 Da
  • Monoisotopic mass275.142242 Da
  • ChemSpider ID716935

More details:

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

4-Phenyl-2-(1-pyrrolidinyl)chinazolin [German] [ACD/IUPAC Name]
4-Phenyl-2-(1-pyrrolidinyl)quinazoline [ACD/IUPAC Name]
4-Phényl-2-(1-pyrrolidinyl)quinazoline [French] [ACD/IUPAC Name]
Quinazoline, 4-phenyl-2-(1-pyrrolidinyl)- [ACD/Index Name]
332867-63-7 [RN]
4-Phenyl-2-(pyrrolidin-1-yl)quinazoline
4-phenyl-2-pyrrolidin-1-ylquinazoline
MFCD02050071

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

AG-690/15444594 [DBID]
EU-0006195 [DBID]
IFLab1_003438 [DBID]
ZINC00337008 [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: 467.4±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.5±28.2 °C
    Index of Refraction: 1.662
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 414.69
    ACD/KOC (pH 5.5): 2589.94
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 421.66
    ACD/KOC (pH 7.4): 2633.46
    Polar Surface Area: 29 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 229.8±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  1.398
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.412E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -4.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5393
   Biowin2 (Non-Linear Model)     :   0.2100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0390
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3595
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 9.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.000378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.0293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5962 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.877E+004
      Log Koc:  4.948 

 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 = 2.984 (BCF = 963.5)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1015  hours   (42.28 days)
    Half-Life from Model Lake : 1.121E+004  hours   (467.1 days)

 Removal In Wastewater Treatment:
    Total removal:              69.54  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.90  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            5.89         1000       
   Water     12.8            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  18              8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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