ChemSpider 2D Image | N-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]-4-(4-morpholinylmethyl)benzamide | C22H22ClN3O2S

N-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]-4-(4-morpholinylmethyl)benzamide

  • Molecular FormulaC22H22ClN3O2S
  • Average mass427.947 Da
  • Monoisotopic mass427.112122 Da
  • ChemSpider ID1876567

More details:

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

Benzamide, N-[5-[(3-chlorophenyl)methyl]-2-thiazolyl]-4-(4-morpholinylmethyl)- [ACD/Index Name]
N-[5-(3-Chlorbenzyl)-1,3-thiazol-2-yl]-4-(4-morpholinylmethyl)benzamid [German] [ACD/IUPAC Name]
N-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]-4-(4-morpholinylmethyl)benzamide [ACD/IUPAC Name]
N-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]-4-(4-morpholinylméthyl)benzamide [French] [ACD/IUPAC Name]
N-[5-(3-chlorobenzyl)-1,3-thiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide
N-[5-(3-Chloro-benzyl)-thiazol-2-yl]-4-morpholin-4-ylmethyl-benzamide
N-{5-[(3-chlorophenyl)methyl](1,3-thiazol-2-yl)}[4-(morpholin-4-ylmethyl)phenyl]carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 140.57
ACD/KOC (pH 5.5): 741.86
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 301.63
ACD/KOC (pH 7.4): 1591.86
Polar Surface Area: 83 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 319.8±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-013  (Modified Grain method)
    Subcooled liquid VP: 7.86E-011 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):  0.1925
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0619 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.406E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -17.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0736
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4701
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9342
 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-008 Pa (7.86E-011 mm Hg)
  Log Koa (Koawin est  ): 21.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  286 
       Octanol/air (Koa) model:  1.47E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.0841 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.426E+004
      Log Koc:  4.535 

 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 = 2.931 (BCF = 853.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.633E+015  hours   (2.347E+014 days)
    Half-Life from Model Lake : 6.146E+016  hours   (2.561E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       6.6e-009        1.6          1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.52            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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