ChemSpider 2D Image | 2-({5-[Cyclohexyl(methyl)sulfamoyl]-2-pyridinyl}sulfanyl)-N-(tetrahydro-2-furanylmethyl)acetamide | C19H29N3O4S2

2-({5-[Cyclohexyl(methyl)sulfamoyl]-2-pyridinyl}sulfanyl)-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC19H29N3O4S2
  • Average mass427.581 Da
  • Monoisotopic mass427.159943 Da
  • ChemSpider ID10953354

More details:

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

2-({5-[Cyclohexyl(methyl)sulfamoyl]-2-pyridinyl}sulfanyl)-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-({5-[Cyclohexyl(methyl)sulfamoyl]-2-pyridinyl}sulfanyl)-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-({5-[Cyclohexyl(méthyl)sulfamoyl]-2-pyridinyl}sulfanyl)-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-[(cyclohexylmethylamino)sulfonyl]-2-pyridinyl]thio]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 111.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.89
ACD/KOC (pH 5.5): 487.00
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.89
ACD/KOC (pH 7.4): 487.01
Polar Surface Area: 122 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 325.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-013  (Modified Grain method)
    Subcooled liquid VP: 6.8E-011 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):  28.49
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.614E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -15.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2522
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9772  (months      )
   Biowin4 (Primary Survey Model) :   3.4078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1587
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5431
 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):  9.07E-009 Pa (6.8E-011 mm Hg)
  Log Koa (Koawin est  ): 18.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  331 
       Octanol/air (Koa) model:  3.27E+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 =  71.2309 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.802 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    :  5454
      Log Koc:  3.737 

 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 = 0.977 (BCF = 9.475)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.355E+014  hours   (1.815E+013 days)
    Half-Life from Model Lake : 4.751E+015  hours   (1.979E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       4.27e-007       3.6          1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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