ChemSpider 2D Image | MFCD01563593 | C18H24N2OS

MFCD01563593

  • Molecular FormulaC18H24N2OS
  • Average mass316.461 Da
  • Monoisotopic mass316.160919 Da
  • ChemSpider ID1270614

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

Heptanamide, N-[5-[(4-methylphenyl)methyl]-2-thiazolyl]- [ACD/Index Name]
MFCD01563593
N-(5-(4-METHYLBENZYL)-1,3-THIAZOL-2-YL)HEPTANAMIDE
N-[5-(4-Methylbenzyl)-1,3-thiazol-2-yl]heptanamid [German] [ACD/IUPAC Name]
N-[5-(4-Methylbenzyl)-1,3-thiazol-2-yl]heptanamide [ACD/IUPAC Name]
N-[5-(4-Méthylbenzyl)-1,3-thiazol-2-yl]heptanamide [French] [ACD/IUPAC Name]
304895-27-0 [RN]
AC1LTCGU
AGN-PC-0K6Q0F
Heptanoic acid [5-(4-methyl-benzyl)-thiazol-2-yl]-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01055282 [DBID]
ZINC01750921 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.580
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8805.75
    ACD/KOC (pH 5.5): 23167.88
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8796.27
    ACD/KOC (pH 7.4): 23142.94
    Polar Surface Area: 70 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 283.4±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-010  (Modified Grain method)
    Subcooled liquid VP: 7.59E-008 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):  0.05978
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.694E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0248
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1716
   Biowin6 (MITI Non-Linear Model):   0.0587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9699
 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):  1.01E-005 Pa (7.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  4.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5756 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.107E+004
      Log Koc:  4.708 

 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 = 4.003 (BCF = 1.007e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.851E+008  hours   (2.438E+007 days)
    Half-Life from Model Lake : 6.383E+009  hours   (2.66E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.000116        13.8         1000       
   Water     2.94            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  50              8.1e+003     0          
     Persistence Time: 3.5e+003 hr

    Click to predict properties on the Chemicalize site


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