ChemSpider 2D Image | 4-Ethoxy-3-methoxy-N-(2-phenylethyl)benzenecarbothioamide | C18H21NO2S

4-Ethoxy-3-methoxy-N-(2-phenylethyl)benzenecarbothioamide

  • Molecular FormulaC18H21NO2S
  • Average mass315.430 Da
  • Monoisotopic mass315.129303 Da
  • ChemSpider ID1249906

More details:

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

4-Ethoxy-3-methoxy-N-(2-phenylethyl)benzenecarbothioamide [ACD/IUPAC Name]
4-Éthoxy-3-méthoxy-N-(2-phényléthyl)benzènecarbothioamide [French] [ACD/IUPAC Name]
4-Ethoxy-3-methoxy-N-(2-phenylethyl)benzolcarbothioamid [German] [ACD/IUPAC Name]
Benzenecarbothioamide, 4-ethoxy-3-methoxy-N-(2-phenylethyl)- [ACD/Index Name]
(4-ethoxy-3-methoxyphenyl)[(2-phenylethyl)amino]methane-1-thione
4-ETHOXY-3-METHOXY-N-(2-PHENYLETHYL)BENZENE-1-CARBOTHIOAMIDE
4-Ethoxy-3-methoxy-N-phenethyl-thiobenzamide

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

A3786/0160729 [DBID]
ZINC01443837 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 449.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.6±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 945.11
ACD/KOC (pH 5.5): 4692.95
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 945.14
ACD/KOC (pH 7.4): 4693.06
Polar Surface Area: 63 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 279.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-006 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):  15.3
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -7.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2541
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4005
   Biowin6 (MITI Non-Linear Model):   0.2117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1500
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6617 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6666
      Log Koc:  3.824 

 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 = 2.746 (BCF = 557)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.43E+006  hours   (1.012E+005 days)
    Half-Life from Model Lake :  2.65E+007  hours   (1.104E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00419         2.01         1000       
   Water     10.3            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  7.41            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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