Found 1 result

Search term: HBOMOQRMLGFXNB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00087365 | C18H20N2O3S

MFCD00087365

  • Molecular FormulaC18H20N2O3S
  • Average mass344.428 Da
  • Monoisotopic mass344.119476 Da
  • ChemSpider ID617751

More details:

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

1-BENZOYL-3-(3,4-DIMETHOXYPHENETHYL)-2-THIOUREA
52187-32-3 [RN]
Benzamide, N-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]thioxomethyl]- [ACD/Index Name]
MFCD00087365
N-{[2-(3,4-Dimethoxyphenyl)ethyl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
N-{[2-(3,4-Dimethoxyphenyl)ethyl]carbamothioyl}benzamide [ACD/IUPAC Name]
N-{[2-(3,4-Diméthoxyphényl)éthyl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
N-benzoyl-N'-(3,4-dimethoxyphenethyl)thiourea
1-benzoyl-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
5359-08-0 [RN]
More...

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

BIM-0005682.P001 [DBID]
CBMicro_005714 [DBID]
MLS000577630 [DBID]
NSC165004 [DBID]
SMR000185625 [DBID]
ZINC00097039 [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: 1.602
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 64.74
    ACD/KOC (pH 5.5): 688.63
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.50
    ACD/KOC (pH 7.4): 654.12
    Polar Surface Area: 92 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 285.3±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-011  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  6.637
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.070E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4505
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1605  (months      )
   Biowin4 (Primary Survey Model) :   3.8523  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3915
   Biowin6 (MITI Non-Linear Model):   0.1550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7438
 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):  1.04E-006 Pa (7.78E-009 mm Hg)
  Log Koa (Koawin est  ): 14.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89 
       Octanol/air (Koa) model:  238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9906 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1256
      Log Koc:  3.099 

 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 = 2.008 (BCF = 101.9)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.303E+010  hours   (5.429E+008 days)
    Half-Life from Model Lake : 1.421E+011  hours   (5.922E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       6.76e-005       1.97         1000       
   Water     9.17            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement