ChemSpider 2D Image | 3-(2-Furylmethyl)-6,7-dimethoxy-2-thioxo-2,3-dihydro-4(1H)-quinazolinone | C15H14N2O4S

3-(2-Furylmethyl)-6,7-dimethoxy-2-thioxo-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC15H14N2O4S
  • Average mass318.348 Da
  • Monoisotopic mass318.067413 Da
  • ChemSpider ID756527

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

3-(2-Furylmethyl)-6,7-dimethoxy-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(2-Furylmethyl)-6,7-dimethoxy-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(2-Furylméthyl)-6,7-diméthoxy-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2-Furylmethyl)-6,7-dimethoxy-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 3-(2-furanylmethyl)-2,3-dihydro-6,7-dimethoxy-2-thioxo- [ACD/Index Name]
3-(2-furfuryl)-6,7-dimethoxy-2-thioxo-1H-quinazolin-4-one
3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
3-(furan-2-ylmethyl)-6,7-dimethoxy-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
3-Furan-2-ylmethyl-6,7-dimethoxy-2-thioxo-2,3-dihydro-1H-quinazolin-4-one
688337-84-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0028152 [DBID]
MLS000538489 [DBID]
SMR000144526 [DBID]
ZINC00425208 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 483.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.9±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 83.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.56
ACD/KOC (pH 5.5): 334.09
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.55
ACD/KOC (pH 7.4): 333.94
Polar Surface Area: 96 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 223.0±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  206.2
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2801
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3950
   Biowin6 (MITI Non-Linear Model):   0.1503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5873
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 13.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  3.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.4886 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.72
      Log Koc:  1.790 

 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 = 0.803 (BCF = 6.355)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.654E+009  hours   (2.772E+008 days)
    Half-Life from Model Lake : 7.259E+010  hours   (3.024E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000164        1.16         1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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