ChemSpider 2D Image | N-Cyclohexyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide | C16H21N3O4S

N-Cyclohexyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide

  • Molecular FormulaC16H21N3O4S
  • Average mass351.421 Da
  • Monoisotopic mass351.125275 Da
  • ChemSpider ID1248040

More details:

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

6-Quinazolinesulfonamide, N-cyclohexyl-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo- [ACD/Index Name]
N-Cyclohexyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-chinazolinsulfonamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-1,3-diméthyl-2,4-dioxo-1,2,3,4-tétrahydro-6-quinazolinesulfonamide [French] [ACD/IUPAC Name]
356099-85-9 [RN]
6-[(cyclohexylamino)sulfonyl]-1,3-dimethyl-1,3-dihydroquinazoline-2,4-dione
MFCD02604469
N-cyclohexyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
N-cyclohexyl-1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonamide

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

A3230/0137092 [DBID]
ZINC01440325 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 545.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.4±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 89.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.20
    ACD/KOC (pH 5.5): 436.19
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.20
    ACD/KOC (pH 7.4): 436.15
    Polar Surface Area: 95 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 65.2±5.0 dyne/cm
    Molar Volume: 250.1±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-012  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  12
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -10.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5802
   Biowin2 (Non-Linear Model)     :   0.1212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1968
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1700
 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):  1.01E-007 Pa (7.56E-010 mm Hg)
  Log Koa (Koawin est  ): 12.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.8 
       Octanol/air (Koa) model:  0.695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8961 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.5
      Log Koc:  1.767 

 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 = 0.791 (BCF = 6.176)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+009  hours   (6.073E+007 days)
    Half-Life from Model Lake :  1.59E+010  hours   (6.625E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0132          6.6          1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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