ChemSpider 2D Image | (S)-4-(3-Hydroxyphenyl)-2-Thioxo-1,2,3,4,7,8-Hexahydroquinazolin-5(6h)-One | C14H14N2O2S

(S)-4-(3-Hydroxyphenyl)-2-Thioxo-1,2,3,4,7,8-Hexahydroquinazolin-5(6h)-One

  • Molecular FormulaC14H14N2O2S
  • Average mass274.338 Da
  • Monoisotopic mass274.077606 Da
  • ChemSpider ID662169

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-(3-Hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-chinazolinon [German] [ACD/IUPAC Name]
(4S)-4-(3-Hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone [ACD/IUPAC Name]
(4S)-4-(3-Hydroxyphényl)-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone [French] [ACD/IUPAC Name]
(S)-4-(3-Hydroxyphenyl)-2-Thioxo-1,2,3,4,7,8-Hexahydroquinazolin-5(6h)-One
5(1H)-Quinazolinone, 2,3,4,6,7,8-hexahydro-4-(3-hydroxyphenyl)-2-thioxo-, (4S)- [ACD/Index Name]
enastron

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

ZINC00214860 [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: 481.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 244.7±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 75.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.83
ACD/KOC (pH 5.5): 165.44
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.77
ACD/KOC (pH 7.4): 164.32
Polar Surface Area: 93 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 75.8±5.0 dyne/cm
Molar Volume: 192.1±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-011  (Modified Grain method)
    Subcooled liquid VP: 5.96E-009 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):  7.066e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  653.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.418E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -13.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9497
   Biowin2 (Non-Linear Model)     :   0.9055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2869
   Biowin6 (MITI Non-Linear Model):   0.1501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7516
 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):  7.95E-007 Pa (5.96E-009 mm Hg)
  Log Koa (Koawin est  ): 14.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.1407 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.634 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  778.4
      Log Koc:  2.891 

 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 = 0.180 (BCF = 1.513)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.291E+011  hours   (1.788E+010 days)
    Half-Life from Model Lake : 4.681E+012  hours   (1.95E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.86e-006       0.717        1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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