ChemSpider 2D Image | N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenoxy)butanamide | C16H21N3O3S

N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenoxy)butanamide

  • Molecular FormulaC16H21N3O3S
  • Average mass335.421 Da
  • Monoisotopic mass335.130371 Da
  • ChemSpider ID1277351

More details:

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

butanamide, 4-(4-methoxyphenoxy)-N-[(2Z)-5-(1-methylethyl)-1,3,4-thiadiazol-2(3H)-ylidene]-
Butanamide, 4-(4-methoxyphenoxy)-N-[5-(1-methylethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenoxy)butanamid [German] [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenoxy)butanamide [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-4-(4-méthoxyphénoxy)butanamide [French] [ACD/IUPAC Name]
N-[(2Z)-5-Isopropyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-(4-methoxyphenoxy)butanamide
4-(4-methoxyphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
4-(4-methoxyphenoxy)-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
4-(4-methoxyphenoxy)-N-[5-(methylethyl)(1,3,4-thiadiazol-2-yl)]butanamide
4-(4-methoxyphenoxy)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41027972 [DBID]
BAS 03753992 [DBID]
ZINC01778276 [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: 1.582
    Molar Refractivity: 91.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.83
    ACD/KOC (pH 5.5): 1139.53
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.70
    ACD/KOC (pH 7.4): 1138.40
    Polar Surface Area: 102 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 273.9±3.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-011  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  20.38
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.470E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -13.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1165
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2126  (months      )
   Biowin4 (Primary Survey Model) :   3.6549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4039
   Biowin6 (MITI Non-Linear Model):   0.1770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0004
 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):  1.15E-006 Pa (8.65E-009 mm Hg)
  Log Koa (Koawin est  ): 16.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6 
       Octanol/air (Koa) model:  3.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0238 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  473.5
      Log Koc:  2.675 

 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 = 1.618 (BCF = 41.47)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.83E+011  hours   (2.846E+010 days)
    Half-Life from Model Lake : 7.451E+012  hours   (3.104E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       1.2e-006        5.97         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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