Found 7609 results

Search term: MF = 'C_{19}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | (2E)-N-[5-(2,2-Dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)acrylamide | C19H25N3O4S

(2E)-N-[5-(2,2-Dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)acrylamide

  • Molecular FormulaC19H25N3O4S
  • Average mass391.484 Da
  • Monoisotopic mass391.156586 Da
  • ChemSpider ID4831780

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[5-(2,2-Dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[5-(2,2-Dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[5-(2,2-Diméthylpropyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-triméthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(5-neopentyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)acrylamide
(2E)-N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
(2E)-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
(E)-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
1164477-92-2 [RN]
MFCD03870024
More...

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

MLS000585382 [DBID]
SMR000204145 [DBID]
ZINC04679733 [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: 1.595
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.72
    ACD/KOC (pH 5.5): 1558.66
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 190.25
    ACD/KOC (pH 7.4): 1462.80
    Polar Surface Area: 111 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 321.7±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-012  (Modified Grain method)
    Subcooled liquid VP: 5.77E-010 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):  7.126
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -14.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0378
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8185  (months      )
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3030
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4691
 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):  7.69E-008 Pa (5.77E-010 mm Hg)
  Log Koa (Koawin est  ): 18.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39 
       Octanol/air (Koa) model:  2.84E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.4474 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 220.1074 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.590 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.583 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3663
      Log Koc:  3.564 

 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 = 1.722 (BCF = 52.68)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.874E+013  hours   (1.614E+012 days)
    Half-Life from Model Lake : 4.227E+014  hours   (1.761E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       3.73e-007       1.13         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.362           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement