ChemSpider 2D Image | 1-[2-(1-Cyclohexen-1-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea | C19H28N2O2S

1-[2-(1-Cyclohexen-1-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

  • Molecular FormulaC19H28N2O2S
  • Average mass348.503 Da
  • Monoisotopic mass348.187134 Da
  • ChemSpider ID841930

More details:

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

1-[2-(1-Cyclohexen-1-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(1-Cyclohexen-1-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea [ACD/IUPAC Name]
1-[2-(1-Cyclohexén-1-yl)éthyl]-3-[2-(3,4-diméthoxyphényl)éthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(1-cyclohexen-1-yl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
{[2-(3,4-dimethoxyphenyl)ethyl]amino}[(2-cyclohex-1-enylethyl)amino]methane-1-thione
1-(2-Cyclohex-1-enyl-ethyl)-3-[2-(3,4-dimethoxy-phenyl)-ethyl]-thiourea
1-[2-(cyclohex-1-en-1-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
MFCD03161314
N-[2-(1-cyclohexen-1-yl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

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

ZINC00611973 [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: 479.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1171.37
ACD/KOC (pH 5.5): 5472.26
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1171.39
ACD/KOC (pH 7.4): 5472.38
Polar Surface Area: 75 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 316.2±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-009  (Modified Grain method)
    Subcooled liquid VP: 4.1E-007 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):  7.133
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.214E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -7.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1103
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1837  (months      )
   Biowin4 (Primary Survey Model) :   3.6361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3955
   Biowin6 (MITI Non-Linear Model):   0.1875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4186
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.5697 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.595 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): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.669E+004
      Log Koc:  4.222 

 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 = 2.867 (BCF = 735.7)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+006  hours   (4.794E+004 days)
    Half-Life from Model Lake : 1.255E+007  hours   (5.23E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00577         0.372        1000       
   Water     9.75            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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