ChemSpider 2D Image | N-[4-(Diethylsulfamoyl)phenyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide | C20H22N4O4S

N-[4-(Diethylsulfamoyl)phenyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

  • Molecular FormulaC20H22N4O4S
  • Average mass414.478 Da
  • Monoisotopic mass414.136169 Da
  • ChemSpider ID1644704

More details:

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

3(4H)-Quinazolineacetamide, N-[4-[(diethylamino)sulfonyl]phenyl]-4-oxo- [ACD/Index Name]
N-[4-(Diethylsulfamoyl)phenyl]-2-(4-oxo-3(4H)-chinazolinyl)acetamid [German] [ACD/IUPAC Name]
N-[4-(Diethylsulfamoyl)phenyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide [ACD/IUPAC Name]
N-[4-(Diéthylsulfamoyl)phényl]-2-(4-oxo-3(4H)-quinazolinyl)acétamide [French] [ACD/IUPAC Name]
702648-77-9 [RN]
MOLRIJRHVTWNQD-UHFFFAOYSA-N
N-(4-Diethylsulfamoyl-phenyl)-2-(4-oxo-4H-quinazolin-3-yl)-acetamide
N-[4-(diethylsulfamoyl)phenyl]-2-(4-oxoquinazolin-3(4H)-yl)acetamide
N-[4-(diethylsulfamoyl)phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
N-{4-[(diethylamino)sulfonyl]phenyl}-2-(4-oxo(3-hydroquinazolin-3-yl))acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000049549 [DBID]
SMR000076065 [DBID]
ZINC02848148 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 112.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.41
    ACD/KOC (pH 5.5): 198.81
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.41
    ACD/KOC (pH 7.4): 198.81
    Polar Surface Area: 108 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 313.0±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-015  (Modified Grain method)
    Subcooled liquid VP: 3.23E-012 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):  68.21
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.558E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9705
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1748  (months      )
   Biowin4 (Primary Survey Model) :   3.6606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0404
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1048
 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):  4.31E-010 Pa (3.23E-012 mm Hg)
  Log Koa (Koawin est  ): 15.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+003 
       Octanol/air (Koa) model:  286 
   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 =  47.3065 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.713 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    :  6440
      Log Koc:  3.809 

 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 = 0.709 (BCF = 5.112)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.394E+011  hours   (3.498E+010 days)
    Half-Life from Model Lake : 9.157E+012  hours   (3.816E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00605         5.43         1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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