ChemSpider 2D Image | N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-4-(2-methylphenoxy)butanamide | C16H21N3O2S

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

  • Molecular FormulaC16H21N3O2S
  • Average mass319.422 Da
  • Monoisotopic mass319.135437 Da
  • ChemSpider ID1274500

More details:

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

Butanamide, N-[5-(1-methylethyl)-1,3,4-thiadiazol-2-yl]-4-(2-methylphenoxy)- [ACD/Index Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-4-(2-methylphenoxy)butanamid [German] [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-4-(2-methylphenoxy)butanamide [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-4-(2-méthylphénoxy)butanamide [French] [ACD/IUPAC Name]
329227-43-2 [RN]
4-(2-methylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
4-(2-methylphenoxy)-N-[(2E)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
4-(2-methylphenoxy)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
AC1LTMOM
AGN-PC-0K6SB4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40714530 [DBID]
BAS 03079304 [DBID]
CDS1_002671 [DBID]
ChemDiv1_018927 [DBID]
DivK1c_003711 [DBID]
ZINC01772525 [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: 1.588
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 211.51
    ACD/KOC (pH 5.5): 1607.11
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 211.32
    ACD/KOC (pH 7.4): 1605.68
    Polar Surface Area: 92 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 266.2±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  10.14
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.632E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -11.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0469
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2313  (months      )
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2974
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4698
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0900 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1100
      Log Koc:  3.041 

 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 = 1.977 (BCF = 94.8)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.584E+010  hours   (1.493E+009 days)
    Half-Life from Model Lake : 3.909E+011  hours   (1.629E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.03e-005       5.12         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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