(2E)-3-(3,4-Dimethoxyphenyl)-N-({4-[(4-methyl-1-piperidinyl)carbonyl]phenyl}carbamothioyl)acrylamide

Molecular FormulaC₂₅H₂₉N₃O₄S
Average mass467.581 Da
Monoisotopic mass467.187866 Da
ChemSpider ID20699005

- Double-bond stereo

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Names and Synonyms

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

(2E)-3-(3,4-Dimethoxyphenyl)-N-({4-[(4-methyl-1-piperidinyl)carbonyl]phenyl}carbamothioyl)acrylamid [German] [ACD/IUPAC Name]

(2E)-3-(3,4-Dimethoxyphenyl)-N-({4-[(4-methyl-1-piperidinyl)carbonyl]phenyl}carbamothioyl)acrylamide [ACD/IUPAC Name]

(2E)-3-(3,4-Diméthoxyphényl)-N-({4-[(4-méthyl-1-pipéridinyl)carbonyl]phényl}carbamothioyl)acrylamide [French] [ACD/IUPAC Name]

2-Propenamide, 3-(3,4-dimethoxyphenyl)-N-[[[4-[(4-methyl-1-piperidinyl)carbonyl]phenyl]amino]thioxomethyl]-, (2E)- [ACD/Index Name]

(2E)-3-(3,4-dimethoxyphenyl)-N-({4-[(4-methylpiperidin-1-yl)carbonyl]phenyl}carbamothioyl)prop-2-enamide

(2E)-3-(3,4-dimethoxyphenyl)-N-[({4-[(4-methylpiperidin-1-yl)carbonyl]phenyl}amino)carbonothioyl]acrylamide

(E)-3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide

1-[3-(3,4-Dimethoxy-phenyl)-acryloyl]-3-[4-(4-methyl-piperidine-1-carbonyl)-phenyl]-thiourea

2-propenamide, 3-(3,4-dimethoxyphenyl)-N-[[[4-[(4-methyl-1-piperidinyl)carbonyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]

3-(3,4-dimethoxyphenyl)-N-[({4-[(4-methyl-1-piperidinyl)carbonyl]phenyl}amino)carbonothioyl]acrylamide

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.640
Molar Refractivity:	135.0±0.3 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	3.77
ACD/LogD (pH 5.5):	2.73
ACD/BCF (pH 5.5):	69.95
ACD/KOC (pH 5.5):	727.49
ACD/LogD (pH 7.4):	2.66
ACD/BCF (pH 7.4):	59.42
ACD/KOC (pH 7.4):	617.98
Polar Surface Area:	112 Å²
Polarizability:	53.5±0.5 10^-24cm³
Surface Tension:	57.0±3.0 dyne/cm
Molar Volume:	374.8±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-015  (Modified Grain method)
    Subcooled liquid VP: 1.33E-012 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):  0.7797
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -14.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4192
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8870  (months      )
   Biowin4 (Primary Survey Model) :   3.9437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2539
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0059
 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):  1.77E-010 Pa (1.33E-012 mm Hg)
  Log Koa (Koawin est  ): 18.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+004 
       Octanol/air (Koa) model:  3.08E+005 
   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 = 113.6225 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 116.2825 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.130 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.104 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    :  4452
      Log Koc:  3.649 

 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 = 2.158 (BCF = 143.9)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+013  hours   (5.275E+011 days)
    Half-Life from Model Lake : 1.381E+014  hours   (5.755E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000666        2.08         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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(2E)-3-(3,4-Dimethoxyphenyl)-N-({4-[(4-methyl-1-piperidinyl)carbonyl]phenyl}carbamothioyl)acrylamide

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