ChemSpider 2D Image | N-Benzyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide | C17H19N3O3S

N-Benzyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID1237982

More details:






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

1,3-Dimethyl-2-oxo-1,2,3,4-tetrahydro-quinazoline-6-sulfonic acid benzylamide
6-Quinazolinesulfonamide, 1,2,3,4-tetrahydro-1,3-dimethyl-2-oxo-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydro-6-chinazolinsulfonamid [German] [ACD/IUPAC Name]
N-Benzyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide [ACD/IUPAC Name]
N-Benzyl-1,3-diméthyl-2-oxo-1,2,3,4-tétrahydro-6-quinazolinesulfonamide [French] [ACD/IUPAC Name]
Quinazoline-6-sulfonic acid, 1,3-dimethyl-2-oxo-1,2,3,4-tetrahydro-, benzylamide
1,3-dimethyl-6-{[benzylamino]sulfonyl}-1,3,4-trihydroquinazolin-2-one
696657-25-7 [RN]
C17H19N3O3S
MFCD05258100
More...

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

A3477/0147461 [DBID]
BAS 14051094 [DBID]
ZINC01422668 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.67
ACD/KOC (pH 5.5): 324.98
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.67
ACD/KOC (pH 7.4): 324.95
Polar Surface Area: 78 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 266.2±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  360.5
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2353.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.4757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2910
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0701
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (Koawin est  ): 12.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4359 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+004
      Log Koc:  4.015 

 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 = 0.439 (BCF = 2.745)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+010  hours   (4.318E+008 days)
    Half-Life from Model Lake : 1.131E+011  hours   (4.711E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       7.06e-005       1.15         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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