ChemSpider 2D Image | N-{[2-(1-Cyclohexen-1-yl)ethyl]carbamothioyl}-3,4,5-trimethoxybenzamide | C19H26N2O4S

N-{[2-(1-Cyclohexen-1-yl)ethyl]carbamothioyl}-3,4,5-trimethoxybenzamide

  • Molecular FormulaC19H26N2O4S
  • Average mass378.486 Da
  • Monoisotopic mass378.161316 Da
  • ChemSpider ID875730

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

Benzamide, N-[[[2-(1-cyclohexen-1-yl)ethyl]amino]thioxomethyl]-3,4,5-trimethoxy- [ACD/Index Name]
N-{[2-(1-Cyclohexen-1-yl)ethyl]carbamothioyl}-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-{[2-(1-Cyclohexen-1-yl)ethyl]carbamothioyl}-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-{[2-(1-Cyclohexén-1-yl)éthyl]carbamothioyl}-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
1-(2-Cyclohex-1-enyl-ethyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea
642964-70-3 [RN]
AC1LK951
AGN-PC-0JZDVZ
AKOS000495584
ARONIS006108
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41573687 [DBID]
ZINC00675707 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.567
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 372.11
    ACD/KOC (pH 5.5): 2406.32
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 306.53
    ACD/KOC (pH 7.4): 1982.24
    Polar Surface Area: 101 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 322.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-009 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):  0.8
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3834
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0800  (months      )
   Biowin4 (Primary Survey Model) :   3.9439  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6267
   Biowin6 (MITI Non-Linear Model):   0.3708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6968
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.3143 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.471 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4013
      Log Koc:  3.604 

 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 = 2.650 (BCF = 446.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.445E+009  hours   (3.102E+008 days)
    Half-Life from Model Lake : 8.122E+010  hours   (3.384E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000339        0.387        1000       
   Water     8.12            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.64            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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