ChemSpider 2D Image | N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]heptanamide | C16H20ClN3OS

N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]heptanamide

  • Molecular FormulaC16H20ClN3OS
  • Average mass337.867 Da
  • Monoisotopic mass337.101563 Da
  • ChemSpider ID2367840

More details:

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

Heptanamide, N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(4-Chlorbenzyl)-1,3,4-thiadiazol-2-yl]heptanamid [German] [ACD/IUPAC Name]
N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]heptanamide [ACD/IUPAC Name]
N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]heptanamide [French] [ACD/IUPAC Name]
Heptanoic acid [5-(4-chloro-benzyl)-[1,3,4]thiadiazol-2-yl]-amide
N-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}heptanamide

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

A1845/0077606 [DBID]
AG-205/11605025 [DBID]
BAS 00641894 [DBID]
ZINC04189271 [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: 1.594
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3617.50
ACD/KOC (pH 5.5): 12265.64
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3616.57
ACD/KOC (pH 7.4): 12262.49
Polar Surface Area: 83 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 272.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  0.8565
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7775
   Biowin2 (Non-Linear Model)     :   0.7871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0644
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9049
 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):  1.05E-006 Pa (7.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7893 E-12 cm3/molecule-sec
      Half-Life =     0.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5535
      Log Koc:  3.743 

 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 = 2.846 (BCF = 700.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.214E+009  hours   (9.227E+007 days)
    Half-Life from Model Lake : 2.416E+010  hours   (1.007E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000543        20.1         1000       
   Water     9.73            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.16            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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