ChemSpider 2D Image | N-[5-(3-Bromobenzyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide | C16H18BrN3OS

N-[5-(3-Bromobenzyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide

  • Molecular FormulaC16H18BrN3OS
  • Average mass380.303 Da
  • Monoisotopic mass379.035400 Da
  • ChemSpider ID1642282

More details:

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

Cyclohexanecarboxamide, N-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(3-Brombenzyl)-1,3,4-thiadiazol-2-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[5-(3-Bromobenzyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[5-(3-Bromobenzyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]

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

ZINC02844572 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 728.40
ACD/KOC (pH 5.5): 3894.67
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 727.89
ACD/KOC (pH 7.4): 3891.95
Polar Surface Area: 83 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 256.6±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-011  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  0.421
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.104E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -11.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7210
   Biowin2 (Non-Linear Model)     :   0.3098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0937  (months      )
   Biowin4 (Primary Survey Model) :   3.2824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0376
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7959
 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):  3.83E-007 Pa (2.87E-009 mm Hg)
  Log Koa (Koawin est  ): 15.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84 
       Octanol/air (Koa) model:  2.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0852 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5774
      Log Koc:  3.761 

 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 = 2.891 (BCF = 778.8)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.929E+009  hours   (4.137E+008 days)
    Half-Life from Model Lake : 1.083E+011  hours   (4.513E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000232        12.8         1000       
   Water     7.29            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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