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Search term: MF = 'C_{19}H_{28}N_{4}OS'
ChemSpider 2D Image | 2-[(5-Isopropyl-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-mesitylacetamide | C19H28N4OS

2-[(5-Isopropyl-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-mesitylacetamide

  • Molecular FormulaC19H28N4OS
  • Average mass360.517 Da
  • Monoisotopic mass360.198395 Da
  • ChemSpider ID1204115

More details:

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

2-[(5-Isopropyl-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-mesitylacetamid [German] [ACD/IUPAC Name]
2-[(5-Isopropyl-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-mesitylacetamide [ACD/IUPAC Name]
2-[(5-Isopropyl-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-mésitylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(1-methylethyl)-4-propyl-4H-1,2,4-triazol-3-yl]thio]-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]

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

ASN 05987958 [DBID]
ZINC01364222 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1327.70
ACD/KOC (pH 5.5): 5983.86
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1329.09
ACD/KOC (pH 7.4): 5990.14
Polar Surface Area: 85 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 39.0±7.0 dyne/cm
Molar Volume: 312.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-011  (Modified Grain method)
    Subcooled liquid VP: 7.44E-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):  1.524
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -10.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0047
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0489  (months      )
   Biowin4 (Primary Survey Model) :   3.2589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0468
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2801
 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):  9.92E-007 Pa (7.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02 
       Octanol/air (Koa) model:  231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8590 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.112E+005
      Log Koc:  5.325 

 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 = 2.497 (BCF = 313.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+009  hours   (1.262E+008 days)
    Half-Life from Model Lake : 3.304E+010  hours   (1.377E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.000298        8.89         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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