ChemSpider 2D Image | 3-[(2Z)-2-[(4-Chlorophenyl)imino]-4-(4-isobutylphenyl)-1,3-thiazol-3(2H)-yl]-1-propanol | C22H25ClN2OS

3-[(2Z)-2-[(4-Chlorophenyl)imino]-4-(4-isobutylphenyl)-1,3-thiazol-3(2H)-yl]-1-propanol

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID1421203
  • Double-bond stereo - Double-bond stereo


More details:






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

3(2H)-Thiazolepropanol, 2-[(4-chlorophenyl)imino]-4-[4-(2-methylpropyl)phenyl]-, (2Z)- [ACD/Index Name]
3-[(2Z)-2-[(4-Chlorophenyl)imino]-4-(4-isobutylphenyl)-1,3-thiazol-3(2H)-yl]-1-propanol [ACD/IUPAC Name]
3-[(2Z)-2-[(4-Chlorophényl)imino]-4-(4-isobutylphényl)-1,3-thiazol-3(2H)-yl]-1-propanol [French] [ACD/IUPAC Name]
3-[(2Z)-2-[(4-Chlorophenyl)imino]-4-(4-isobutylphenyl)-1,3-thiazol-3(2H)-yl]propan-1-ol
3-[(2Z)-2-[(4-Chlorphenyl)imino]-4-(4-isobutylphenyl)-1,3-thiazol-3(2H)-yl]-1-propanol [German] [ACD/IUPAC Name]
(Z)-3-(2-((4-chlorophenyl)imino)-4-(4-isobutylphenyl)thiazol-3(2H)-yl)propan-1-ol
3-(2-[(4-chlorophenyl)imino]-4-(4-isobutylphenyl)-1,3-thiazol-3(2H)-yl)-1-propanol
3-[(2Z)-2-(4-CHLOROPHENYL)IMINO-4-[4-(2-METHYLPROPYL)PHENYL]-1,3-THIAZOL-3-YL]PROPAN-1-OL
3-[(2Z)-2-[(4-chlorophenyl)imino]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3(2H)-yl]propan-1-ol
400063-47-0 [RN]
More...

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

A2080/0087439 [DBID]
AG-205/12836027 [DBID]
EU-0085476 [DBID]
ZINC04535398 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 562.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 293.9±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 116.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4232.05
ACD/KOC (pH 5.5): 13723.93
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4232.07
ACD/KOC (pH 7.4): 13723.99
Polar Surface Area: 61 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 335.9±7.0 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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-013  (Modified Grain method)
    Subcooled liquid VP: 9.13E-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):  0.9096
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.704E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -11.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5876
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1916  (months      )
   Biowin4 (Primary Survey Model) :   3.1648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1988
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6392
 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):  1.22E-008 Pa (9.13E-011 mm Hg)
  Log Koa (Koawin est  ): 16.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  246 
       Octanol/air (Koa) model:  1.73E+004 
   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 = 146.0273 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  4.756E+005
      Log Koc:  5.677 

 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 = 2.734 (BCF = 541.6)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.689E+010  hours   (7.039E+008 days)
    Half-Life from Model Lake : 1.843E+011  hours   (7.679E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00296         1.55         1000       
   Water     5.1             1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  29.4            1.3e+004     0          
     Persistence Time: 3.73e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement