ChemSpider 2D Image | 2-[(1-Naphthylmethyl)sulfanyl]-4(1H)-quinazolinone | C19H14N2OS

2-[(1-Naphthylmethyl)sulfanyl]-4(1H)-quinazolinone

  • Molecular FormulaC19H14N2OS
  • Average mass318.392 Da
  • Monoisotopic mass318.082672 Da
  • ChemSpider ID716384

More details:






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

2-[(1-Naphthylmethyl)sulfanyl]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(1-Naphthylmethyl)sulfanyl]-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[(1-Naphtylméthyl)sulfanyl]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[(1-naphthalenylmethyl)thio]- [ACD/Index Name]
2-(Naphthalen-1-ylmethylsulfanyl)-1H-quinazolin-4-one
2-[(1-naphthylmethyl)thio]-4(1H)-quinazolinone
2-[(NAPHTHALEN-1-YLMETHYL)SULFANYL]-1H-QUINAZOLIN-4-ONE
2-[(NAPHTHALEN-1-YLMETHYL)SULFANYL]QUINAZOLIN-4(1H)-ONE
5489-15-6 [RN]
55346-51-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00547018 [DBID]
BIM-0022414.P001 [DBID]
CBMicro_022521 [DBID]
ZINC04714782 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.6±28.2 °C
Index of Refraction: 1.698
Molar Refractivity: 94.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1505.67
ACD/KOC (pH 5.5): 6549.63
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1505.67
ACD/KOC (pH 7.4): 6549.64
Polar Surface Area: 67 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 245.6±7.0 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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.63E-010 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):  1.343
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -11.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3622
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3581
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4988
 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):  2.17E-008 Pa (1.63E-010 mm Hg)
  Log Koa (Koawin est  ): 16.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  138 
       Octanol/air (Koa) model:  6.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5445 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.442E+005
      Log Koc:  5.736 

 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 = 2.774 (BCF = 594.3)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.403E+010  hours   (1.418E+009 days)
    Half-Life from Model Lake : 3.712E+011  hours   (1.547E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00192         2.53         1000       
   Water     10.1            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  7.74            8.1e+003     0          
     Persistence Time: 1.97e+003 hr




                    

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