ChemSpider 2D Image | N-[4-({[5-(Isobutylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetyl)phenyl]-3-methylbutanamide | C19H25N3O2S3

N-[4-({[5-(Isobutylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetyl)phenyl]-3-methylbutanamide

  • Molecular FormulaC19H25N3O2S3
  • Average mass423.616 Da
  • Monoisotopic mass423.110901 Da
  • ChemSpider ID6634812

More details:

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

Butanamide, 3-methyl-N-[4-[2-[[5-[(2-methylpropyl)thio]-1,3,4-thiadiazol-2-yl]thio]acetyl]phenyl]- [ACD/Index Name]
N-[4-({[5-(Isobutylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetyl)phenyl]-3-methylbutanamid [German] [ACD/IUPAC Name]
N-[4-({[5-(Isobutylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetyl)phenyl]-3-methylbutanamide [ACD/IUPAC Name]
N-[4-(2-{[5-(Isobutylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acétyl)phényl]-3-méthylbutanamide [French] [ACD/IUPAC Name]

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

ZINC07231769 [DBID]

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: 1.609
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3451.86
ACD/KOC (pH 5.5): 11861.32
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3451.86
ACD/KOC (pH 7.4): 11861.32
Polar Surface Area: 151 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 335.2±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-014  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  0.7569
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -16.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7629
   Biowin2 (Non-Linear Model)     :   0.3169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.4198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2223
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0774
 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):  4.59E-009 Pa (3.44E-011 mm Hg)
  Log Koa (Koawin est  ): 20.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  654 
       Octanol/air (Koa) model:  6.07E+007 
   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 =  37.9264 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.384 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    :  4407
      Log Koc:  3.644 

 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 = 1.580 (BCF = 38)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+015  hours   (4.523E+013 days)
    Half-Life from Model Lake : 1.184E+016  hours   (4.935E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       2.44e-007       6.77         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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