ChemSpider 2D Image | (4S)-6-Chloro-4-cyclopropyl-4-(2-pyridinylethynyl)-3,4-dihydro-2(1H)-quinazolinone | C18H14ClN3O

(4S)-6-Chloro-4-cyclopropyl-4-(2-pyridinylethynyl)-3,4-dihydro-2(1H)-quinazolinone

  • Molecular FormulaC18H14ClN3O
  • Average mass323.776 Da
  • Monoisotopic mass323.082550 Da
  • ChemSpider ID65347

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-6-Chlor-4-cyclopropyl-4-(2-pyridinylethinyl)-3,4-dihydro-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
(4S)-6-Chloro-4-cyclopropyl-4-(2-pyridinylethynyl)-3,4-dihydro-2(1H)-quinazolinone [ACD/IUPAC Name]
(4S)-6-Chloro-4-cyclopropyl-4-(2-pyridinyléthynyl)-3,4-dihydro-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
(4s)-6-chloro-4-cyclopropyl-4-(pyridin-2-ylethynyl)-3,4-dihydroquinazolin-2(1h)-one
2(1H)-Quinazolinone, 6-chloro-4-cyclopropyl-3,4-dihydro-4-[2-(2-pyridinyl)ethynyl]-, (4S)- [ACD/Index Name]
(S)-6-Chloro-4-cyclopropyl-4-pyridin-2-ylethynyl-3,4-dihydro-1H-quinazolin-2-one
159565-60-3 [RN]
6-Chloro-4(S)-cyclopropyl-3,4-dihydro-4-((2-pyridyl)ethynyl)quinazolin-2(1H)-one
6-Chloro-4(S)-cyclopropyl-3,4-dihydro-4-((2-pyridyl)ethynyl)quinazolin-2(1H)-one L-738,372
6-CHLORO-4S-CYCLOPROPYL-3,4-DIHYDRO-4-((PYRIDIN-2-YL)ETHYNYL)QUINAZOLIN-2(1H)-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS006093 [DBID]
AIDS-006093 [DBID]
L 738372 [DBID]
L-738372 [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: 499.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.8±28.7 °C
Index of Refraction: 1.700
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.48
ACD/KOC (pH 5.5): 1590.55
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.53
ACD/KOC (pH 7.4): 1590.89
Polar Surface Area: 54 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 227.1±5.0 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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  16.87
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -12.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1435
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8842  (months      )
   Biowin4 (Primary Survey Model) :   3.1078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1126
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3254
 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):  1.12E-005 Pa (8.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8350 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.326830 E-17 cm3/molecule-sec
      Half-Life =     3.506 Days (at 7E11 mol/cm3)
      Half-Life =     84.154 Hrs
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.499E+005
      Log Koc:  5.176 

 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 = 1.754 (BCF = 56.77)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.862E+010  hours   (3.276E+009 days)
    Half-Life from Model Lake : 8.577E+011  hours   (3.574E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       1.01e-006       2.36         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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