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ChemSpider 2D Image | N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide | C16H21N3O4S

N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide

  • Molecular FormulaC16H21N3O4S
  • Average mass351.421 Da
  • Monoisotopic mass351.125275 Da
  • ChemSpider ID919102

More details:

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

3,4,5-trimethoxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
Benzamide, 3,4,5-trimethoxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
MFCD02034085
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-3,4,5-trimethoxy-benzamide
N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)](3,4,5-trimethoxyphenyl)carboxamide

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

BAS 05023829 [DBID]
ZINC00789930 [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: 1.582
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.60
ACD/KOC (pH 5.5): 585.36
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.03
ACD/KOC (pH 7.4): 544.88
Polar Surface Area: 111 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 282.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-011  (Modified Grain method)
    Subcooled liquid VP: 4.26E-009 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):  64.95
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -14.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2408
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1192  (months      )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2911
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0741
 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):  5.68E-007 Pa (4.26E-009 mm Hg)
  Log Koa (Koawin est  ): 16.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28 
       Octanol/air (Koa) model:  6.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5273 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.6
      Log Koc:  2.498 

 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 = 1.077 (BCF = 11.94)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.807E+012  hours   (2.42E+011 days)
    Half-Life from Model Lake : 6.335E+013  hours   (2.64E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       3.68e-007       2.75         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

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