ChemSpider 2D Image | (2E)-3-[4-(Benzyloxy)-3-methoxyphenyl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acrylamide | C22H23N3O3S

(2E)-3-[4-(Benzyloxy)-3-methoxyphenyl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acrylamide

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID1006303

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(Benzyloxy)-3-methoxyphenyl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acrylamide [ACD/IUPAC Name]
(2E)-3-[4-(Benzyloxy)-3-methoxyphenyl]-N-[(2Z)-5-isopropyl-1,3,4-thiadiazol-2(3H)-ylidene]acrylamide
2-propenamide, 3-[3-methoxy-4-(phenylmethoxy)phenyl]-N-[(2Z)-5-(1-methylethyl)-1,3,4-thiadiazol-2(3H)-ylidene]-, (2E)-
2-Propenamide, 3-[3-methoxy-4-(phenylmethoxy)phenyl]-N-[5-(1-methylethyl)-1,3,4-thiadiazol-2-yl]-, (2E)- [ACD/Index Name]
(2E)-3-[3-methoxy-4-(phenylmethoxy)phenyl]-N-[5-(methylethyl)(1,3,4-thiadiazol-2-yl)]prop-2-enamide
(2E)-3-[4-(benzyloxy)-3-methoxyphenyl]-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]prop-2-enamide
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
433253-57-7 [RN]

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

ZINC00953835 [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: 1.643
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 704.58
    ACD/KOC (pH 5.5): 3802.32
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 669.20
    ACD/KOC (pH 7.4): 3611.40
    Polar Surface Area: 102 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 326.1±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-013  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  0.9441
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.678E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -15.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2093
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0249
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3955
 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):  6.27E-009 Pa (4.7E-011 mm Hg)
  Log Koa (Koawin est  ): 19.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  479 
       Octanol/air (Koa) model:  2.84E+006 
   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 =  51.5746 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.2346 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.489 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.367 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.788E+004
      Log Koc:  4.252 

 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 = 2.412 (BCF = 258.5)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.107E+013  hours   (2.128E+012 days)
    Half-Life from Model Lake : 5.571E+014  hours   (2.321E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       3.69e-006       4.18         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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