ChemSpider 2D Image | SSR-125543 | C27H28ClFN2OS

SSR-125543

  • Molecular FormulaC27H28ClFN2OS
  • Average mass483.040 Da
  • Monoisotopic mass482.159485 Da
  • ChemSpider ID4445507

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Thiazolamine, 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-2-propyn-1-yl- [ACD/Index Name]
4-(2-Chlor-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluor-4-methylphenyl)ethyl]-5-methyl-N-(2-propin-1-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(2-Chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-(2-propyn-1-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(2-Chloro-4-méthoxy-5-méthylphényl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-méthylphényl)éthyl]-5-méthyl-N-(2-propyn-1-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(2-Chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-2-propyn-1-yl-2-thiazolamine
752253-39-7 [RN]
SSR-125543
4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-(prop-2-yn-1-yl)-1,3-thiazol-2-amine
4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
4-(2-CHLORO-4-METHOXY-5-METHYL-PHENYL)-N-[(1S)-2-CYCLOPROPYL-1-(3-FLUORO-4-METHYL-PHENYL)ETHYL]-5-METHYL-N-PROP-2-YNYL-1,3-THIAZOL-2-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14129 [DBID]
SSR 125543 [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: 569.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.1±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 135.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 7.28
ACD/BCF (pH 5.5): 199340.41
ACD/KOC (pH 5.5): 213845.23
ACD/LogD (pH 7.4): 7.30
ACD/BCF (pH 7.4): 207351.48
ACD/KOC (pH 7.4): 222439.22
Polar Surface Area: 54 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 388.4±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) =  9.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-012  (Modified Grain method)
    Subcooled liquid VP: 9.24E-010 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):  6.106e-006
       log Kow used: 9.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8974e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.611E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.58  (KowWin est)
  Log Kaw used:  -9.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3842
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9807  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5825  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2841
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2506
 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):  1.23E-007 Pa (9.24E-010 mm Hg)
  Log Koa (Koawin est  ): 19.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  2.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4082 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.315E+007
      Log Koc:  7.365 

 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 = 1.281 (BCF = 19.11)
       log Kow used: 9.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.658E+008  hours   (6.909E+006 days)
    Half-Life from Model Lake : 1.809E+009  hours   (7.537E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00615         4.11         1000       
   Water     0.644           4.32e+003    1000       
   Soil      47.9            8.64e+003    1000       
   Sediment  51.5            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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