ChemSpider 2D Image | 2-[(3-Isobutyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(3-nitrophenyl)acetamide | C20H20N4O4S

2-[(3-Isobutyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(3-nitrophenyl)acetamide

  • Molecular FormulaC20H20N4O4S
  • Average mass412.462 Da
  • Monoisotopic mass412.120514 Da
  • ChemSpider ID1072598

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

2-[(3-Isobutyl-4-oxo-3,4-dihydro-2-chinazolinyl)sulfanyl]-N-(3-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Isobutyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(3-nitrophenyl)acetamide [ACD/IUPAC Name]
2-[(3-Isobutyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(3-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3,4-dihydro-3-(2-methylpropyl)-4-oxo-2-quinazolinyl]thio]-N-(3-nitrophenyl)- [ACD/Index Name]
MFCD00834927 [MDL number]
2-((3-ISOBUTYL-4-OXO-3,4-DIHYDRO-2-QUINAZOLINYL)SULFANYL)-N-(3-NITROPHENYL)ACETAMIDE
2-(3-ISOBUTYL-4-OXO-3,4-2H-QUINAZOLIN-2-YLSULFANYL)-N-(3-NITRO-PHENYL)-ACETAMIDE
2-[3-(2-methylpropyl)-4-oxo(3-hydroquinazolin-2-ylthio)]-N-(3-nitrophenyl)acet amide
2-[3-(2-methylpropyl)-4-oxo(3-hydroquinazolin-2-ylthio)]-N-(3-nitrophenyl)acetamide
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01095918 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 111.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.16
    ACD/KOC (pH 5.5): 1461.21
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.15
    ACD/KOC (pH 7.4): 1461.18
    Polar Surface Area: 133 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 301.7±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 6.92E-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):  0.3379
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6664
   Biowin2 (Non-Linear Model)     :   0.5064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0097  (months      )
   Biowin4 (Primary Survey Model) :   3.5551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3346
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5502
 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):  9.23E-010 Pa (6.92E-012 mm Hg)
  Log Koa (Koawin est  ): 19.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E+003 
       Octanol/air (Koa) model:  7.03E+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 =  31.7987 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.036 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    :  2.077E+004
      Log Koc:  4.317 

 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 = 2.447 (BCF = 279.6)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+014  hours   (4.719E+012 days)
    Half-Life from Model Lake : 1.235E+015  hours   (5.148E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       1.23e-005       8.07         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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