ChemSpider 2D Image | 2-[(6-Iodo-4-oxo-1,4-dihydro-2-quinazolinyl)sulfanyl]-N-(2-phenylethyl)acetamide | C18H16IN3O2S

2-[(6-Iodo-4-oxo-1,4-dihydro-2-quinazolinyl)sulfanyl]-N-(2-phenylethyl)acetamide

  • Molecular FormulaC18H16IN3O2S
  • Average mass465.308 Da
  • Monoisotopic mass465.000793 Da
  • ChemSpider ID1661604

More details:

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

2-[(6-Iod-4-oxo-1,4-dihydro-2-chinazolinyl)sulfanyl]-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Iodo-4-oxo-1,4-dihydro-2-quinazolinyl)sulfanyl]-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-[(6-Iodo-4-oxo-1,4-dihydro-2-quinazolinyl)sulfanyl]-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1,4-dihydro-6-iodo-4-oxo-2-quinazolinyl)thio]-N-(2-phenylethyl)- [ACD/Index Name]
2-[(4-hydroxy-6-iodo-2-quinazolinyl)thio]-N-(2-phenylethyl)acetamide
2-[(4-HYDROXY-6-IODOQUINAZOLIN-2-YL)SULFANYL]-N-(2-PHENYLETHYL)ACETAMIDE

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.60
ACD/KOC (pH 5.5): 1519.75
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.60
ACD/KOC (pH 7.4): 1519.75
Polar Surface Area: 96 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 277.6±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-016  (Modified Grain method)
    Subcooled liquid VP: 2.16E-013 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):  1.309
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.624E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -14.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0734
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8840  (months      )
   Biowin4 (Primary Survey Model) :   3.0827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9784
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6247
 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):  2.88E-011 Pa (2.16E-013 mm Hg)
  Log Koa (Koawin est  ): 18.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  3.46E+005 
   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 =  36.2131 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.544 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    :  1.691E+005
      Log Koc:  5.228 

 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 = 1.968 (BCF = 92.96)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.467E+013  hours   (1.028E+012 days)
    Half-Life from Model Lake : 2.691E+014  hours   (1.121E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00233         7.09         1000       
   Water     9.32            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.744           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement