ChemSpider 2D Image | N-Allyl-3,5-dimethoxy-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]benzamide | C19H18N4O3S

N-Allyl-3,5-dimethoxy-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]benzamide

  • Molecular FormulaC19H18N4O3S
  • Average mass382.436 Da
  • Monoisotopic mass382.109955 Da
  • ChemSpider ID917735

More details:

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

3,5-dimethoxy-N-(prop-2-en-1-yl)-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide
Benzamide, 3,5-dimethoxy-N-2-propen-1-yl-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
Benzamide, N-allyl-3,5-dimethoxy-N-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-
N-Allyl-3,5-dimethoxy-N-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-benzamide
N-Allyl-3,5-dimethoxy-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
N-Allyl-3,5-dimethoxy-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]benzamide [ACD/IUPAC Name]
N-Allyl-3,5-diméthoxy-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
N-Allyl-3,5-dimethoxy-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide
(3,5-dimethoxyphenyl)-N-prop-2-enyl-N-(5-(4-pyridyl)(1,3,4-thiadiazol-2-yl))carboxamide
3,5-dimethoxy-N-prop-2-enyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
More...

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

A2928/0123213 [DBID]
BAS 04914400 [DBID]
ChemDiv2_004806 [DBID]
ZINC00785020 [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: 575.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.8±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.54
ACD/KOC (pH 5.5): 950.48
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.54
ACD/KOC (pH 7.4): 950.54
Polar Surface Area: 106 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 297.4±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  11.2
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -15.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8849
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9694  (months      )
   Biowin4 (Primary Survey Model) :   3.6369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1843
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2436
 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):  7.59E-008 Pa (5.69E-010 mm Hg)
  Log Koa (Koawin est  ): 18.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.5 
       Octanol/air (Koa) model:  1.71E+006 
   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 = 133.0945 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1845
      Log Koc:  3.266 

 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 = 1.595 (BCF = 39.33)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.418E+014  hours   (1.424E+013 days)
    Half-Life from Model Lake : 3.729E+015  hours   (1.554E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       4.35e-008       1.78         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement