ChemSpider 2D Image | 4-[(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)sulfamoyl]benzamide | C15H13N5O4S

4-[(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)sulfamoyl]benzamide

  • Molecular FormulaC15H13N5O4S
  • Average mass359.360 Da
  • Monoisotopic mass359.068817 Da
  • ChemSpider ID394837

More details:

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

4-[(2-Amino-4-oxo-1,4-dihydro-6-chinazolinyl)sulfamoyl]benzamid [German] [ACD/IUPAC Name]
4-[(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)sulfamoyl]benzamide [ACD/IUPAC Name]
4-[(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)sulfamoyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[(2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)amino]sulfonyl]- [ACD/Index Name]
BW2
BW2315U89UC
N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO]SULFONYL}BENZOYL)GLUTAMIC ACID

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 683.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.4±34.3 °C
Index of Refraction: 1.779
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.86
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.37
Polar Surface Area: 165 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 82.0±7.0 dyne/cm
Molar Volume: 211.1±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-017  (Modified Grain method)
    Subcooled liquid VP: 5.81E-014 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):  645.2
       log Kow used: -0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24707 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -19.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5529
   Biowin2 (Non-Linear Model)     :   0.2125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2159  (months      )
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3305
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6776
 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):  7.75E-012 Pa (5.81E-014 mm Hg)
  Log Koa (Koawin est  ): 18.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+005 
       Octanol/air (Koa) model:  2.01E+006 
   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 =  87.0889 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 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    :  5628
      Log Koc:  3.750 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+018  hours   (4.363E+016 days)
    Half-Life from Model Lake : 1.142E+019  hours   (4.759E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.68e-007       2.95         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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