InChI=1/C21H24N2O2S/c1-6-10-23-14(3)11-17(15(23)4)18-13-26-21(22-18)16-8-9-19(25-7-2)20(12-16)24-5/h6,8-9,11-13H,1,7,10H2,2-5H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4034304
Empirical Formula:	C₂₁H₂₄N₂O₂S
Molecular Weight:	368.4925
Nominal Mass:	368 Da
Average Mass:	368.4925 Da
Monoisotopic Mass:	368.155848 Da

Systematic Name:

4-(2,5-dimethyl-1-prop-2-en-1-yl-1H-pyrrol-3-yl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

SMILES:

n1c(csc1c2cc(OC)c(OCC)cc2)c3cc(n(c3C)C\C=C)C Copy

InChI:

InChI=1/C21H24N2O2S/c1-6-10-23-14(3)11-17(15(23)4)18-13-26-21(22-18)16-8-9-19(25-7-2)20(12-16)24-5/h6,8-9,11-13H,1,7,10H2,2-5H3 Copy

InChIKey:

BDXRUSPGJYYHKP-UHFFFAOYAD

Std. InChI:

InChI=1S/C21H24N2O2S/c1-6-10-23-14(3)11-17(15(23)4)18-13-26-21(22-18)16-8-9-19(25-7-2)20(12-16)24-5/h6,8-9,11-13H,1,7,10H2,2-5H3 Copy

Std. InChIKey:

BDXRUSPGJYYHKP-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	6.46	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	64.52 Å²
Index of Refraction:	1.584	Molar Refractivity:	108.35 cm³
Molar Volume:	323.6 cm³	Polarizability:	42.95 10^-24cm³
Surface Tension:	38.2 dyne/cm	Density:	1.13 g/cm³
Flash Point:	265.3 °C	Enthalpy of Vaporization:	75.71 kJ/mol
Boiling Point:	515.1 °C at 760 mmHg	Vapour Pressure:	3.31E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  0.03386
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -9.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9453
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1189  (months      )
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2486
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3563
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.5090 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.066E+006
      Log Koc:  6.028 

 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 = 3.944 (BCF = 8781)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+008  hours   (7.766E+006 days)
    Half-Life from Model Lake : 2.033E+009  hours   (8.472E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.000715        1.04         1000       
   Water     2.36            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

SimBioSys LASSO