ChemSpider 2D Image | N-Cyclohexyl-2-[(2-isopropyl-4-quinazolinyl)sulfanyl]acetamide | C19H25N3OS

N-Cyclohexyl-2-[(2-isopropyl-4-quinazolinyl)sulfanyl]acetamide

  • Molecular FormulaC19H25N3OS
  • Average mass343.486 Da
  • Monoisotopic mass343.171844 Da
  • ChemSpider ID1192517

More details:

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

Acetamide, N-cyclohexyl-2-[[2-(1-methylethyl)-4-quinazolinyl]thio]- [ACD/Index Name]
N-Cyclohexyl-2-[(2-isopropyl-4-chinazolinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-[(2-isopropyl-4-quinazolinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-[(2-isopropyl-4-quinazolinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2-(2-isopropyl-quinazolin-4-ylsulfanyl)-acetamide
N-CYCLOHEXYL-2-[(2-ISOPROPYLQUINAZOLIN-4-YL)SULFANYL]ACETAMIDE
N-CYCLOHEXYL-2-{[2-(PROPAN-2-YL)QUINAZOLIN-4-YL]SULFANYL}ACETAMIDE

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

ASN 06533098 [DBID]
ZINC01342862 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.6±26.8 °C
Index of Refraction: 1.610
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 450.86
ACD/KOC (pH 5.5): 2762.81
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 450.91
ACD/KOC (pH 7.4): 2763.13
Polar Surface Area: 80 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 290.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-011  (Modified Grain method)
    Subcooled liquid VP: 6.92E-009 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):  1.26
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -10.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8488
   Biowin2 (Non-Linear Model)     :   0.8021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0013
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8886
 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-007 Pa (6.92E-009 mm Hg)
  Log Koa (Koawin est  ): 15.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  370 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0617 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.62E+004
      Log Koc:  4.210 

 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 = 2.664 (BCF = 461.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.848E+009  hours   (1.187E+008 days)
    Half-Life from Model Lake : 3.107E+010  hours   (1.295E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000504        6.57         1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.75            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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