ChemSpider 2D Image | ER-36009 | C22H23N3O2S

ER-36009

  • Molecular FormulaC22H23N3O2S
  • Average mass393.502 Da
  • Monoisotopic mass393.151093 Da
  • ChemSpider ID8348383

More details:

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

187400-31-3 [RN]
4-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-chinoxalinyl)-1,3-thiazol-2-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-quinoxalinyl)-1,3-thiazol-2-yl]benzoic acid [ACD/IUPAC Name]
4-[4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydroquinoxalin-2-yl)-1,3-thiazol-2-yl]benzoic acid
Acide 4-[4-(5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-quinoxalinyl)-1,3-thiazol-2-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[4-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-quinoxalinyl)-2-thiazolyl]- [ACD/Index Name]
ER-36009
4-(4-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-quinoxalinyl)-1,3-thiazol-2-yl)benzoic acid
4-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-thiazol-2-yl]-benzoic acid
4-[4-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1,3-thiazol-2-yl]benzoic acid
More...

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

44X4BU4PFM [DBID]
UNII:44X4BU4PFM [DBID]
UNII-44X4BU4PFM [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: 579.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.5±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 287.74
ACD/KOC (pH 5.5): 585.35
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 18.93
ACD/KOC (pH 7.4): 38.50
Polar Surface Area: 104 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 325.3±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  0.02261
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.901E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -13.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3692
   Biowin2 (Non-Linear Model)     :   0.0265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9932  (months      )
   Biowin4 (Primary Survey Model) :   2.9809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1441
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6977
 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):  6.8E-008 Pa (5.1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.1 
       Octanol/air (Koa) model:  9.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0630 E-12 cm3/molecule-sec
      Half-Life =     1.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.919 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    :  8.141E+004
      Log Koc:  4.911 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.604E+012  hours   (6.684E+010 days)
    Half-Life from Model Lake :  1.75E+013  hours   (7.292E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       5.3e-006        31.8         1000       
   Water     2.26            1.44e+003    1000       
   Soil      49.4            2.88e+003    1000       
   Sediment  48.3            1.3e+004     0          
     Persistence Time: 5.32e+003 hr

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