ChemSpider 2D Image | 2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)thio]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide | C23H25N5O4S2

2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)thio]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

  • Molecular FormulaC23H25N5O4S2
  • Average mass499.606 Da
  • Monoisotopic mass499.134796 Da
  • ChemSpider ID2489288

More details:

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

2-[(2-Isopropyl-3-oxo-2,3-dihydroimidazo[1,2-c]chinazolin-5-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-[(2-Isopropyl-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-[(2-Isopropyl-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-[2-(4-sulfamoylphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)thio]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
Acetamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-2-[[2,3-dihydro-2-(1-methylethyl)-3-oxoimidazo[1,2-c]quinazolin-5-yl]thio]- [ACD/Index Name]
2-((2-isopropyl-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)thio)-N-(4-sulfamoylphenethyl)acetamide
2-[(3-Oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
2-{[3-oxo-2-(propan-2-yl)-2H,3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl}-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
958963-16-1 [RN]
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-[(2-isopropyl-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)thio]acetamide

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

MLS000094871 [DBID]
SMR000030424 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 132.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.42
ACD/KOC (pH 5.5): 173.29
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.40
ACD/KOC (pH 7.4): 172.97
Polar Surface Area: 168 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 337.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-018  (Modified Grain method)
    Subcooled liquid VP: 6.31E-015 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):  14.79
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.690E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -18.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9847
   Biowin2 (Non-Linear Model)     :   0.8669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9118  (months      )
   Biowin4 (Primary Survey Model) :   3.4693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4495
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4185
 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):  8.41E-013 Pa (6.31E-015 mm Hg)
  Log Koa (Koawin est  ): 20.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+006 
       Octanol/air (Koa) model:  3.63E+007 
   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 =  39.3171 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.265 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    :  2.06E+006
      Log Koc:  6.314 

 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 = 0.821 (BCF = 6.629)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.283E+016  hours   (3.451E+015 days)
    Half-Life from Model Lake : 9.036E+017  hours   (3.765E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       4.5e-005        6.53         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement