ChemSpider 2D Image | 2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide | C13H16N2O3S2

2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide

  • Molecular FormulaC13H16N2O3S2
  • Average mass312.408 Da
  • Monoisotopic mass312.060242 Da
  • ChemSpider ID749413

More details:






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

2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2,5-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4,5-dihydro-2-thiazolyl)thio]-N-(2,5-dimethoxyphenyl)- [ACD/Index Name]
2-(4,5-dihydro-1,3-thiazol-2-ylthio)-N-(2,5-dimethoxyphenyl)acetamide
2-(4,5-Dihydro-thiazol-2-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
444165-08-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD03732627
N-(2,5-dimethoxyphenyl)-2-(1,3-thiazolin-2-ylthio)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03577560 [DBID]
MLS000096973 [DBID]
SMR000074784 [DBID]
ZINC00413062 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.2±28.7 °C
Index of Refraction: 1.629
Molar Refractivity: 82.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.34
ACD/KOC (pH 5.5): 341.47
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.44
ACD/KOC (pH 7.4): 342.97
Polar Surface Area: 111 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 231.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  93.49
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.924E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -14.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0728
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3383  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.1598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0352
 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):  1.15E-005 Pa (8.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  2.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.4446 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  830.6
      Log Koc:  2.919 

 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 = 1.144 (BCF = 13.95)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+013  hours   (6.039E+011 days)
    Half-Life from Model Lake : 1.581E+014  hours   (6.588E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       8.97e-009       1.9          1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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