ChemSpider 2D Image | 1-[2-(5-Chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(2-furylmethyl)-3-(2-methyl-2-propanyl)thiourea | C21H26ClN3OS

1-[2-(5-Chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(2-furylmethyl)-3-(2-methyl-2-propanyl)thiourea

  • Molecular FormulaC21H26ClN3OS
  • Average mass403.969 Da
  • Monoisotopic mass403.148499 Da
  • ChemSpider ID3727924

More details:

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

1-[2-(5-Chlor-2-methyl-1H-indol-3-yl)ethyl]-1-(2-furylmethyl)-3-(2-methyl-2-propanyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(5-Chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(2-furylmethyl)-3-(2-methyl-2-propanyl)thiourea [ACD/IUPAC Name]
1-[2-(5-Chloro-2-méthyl-1H-indol-3-yl)éthyl]-1-(2-furylméthyl)-3-(2-méthyl-2-propanyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-N'-(1,1-dimethylethyl)-N-(2-furanylmethyl)- [ACD/Index Name]
3-(tert-butyl)-1-(2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl)-1-(furan-2-ylmethyl)thiourea
3-TERT-BUTYL-1-[2-(5-CHLORO-2-METHYL-1H-INDOL-3-YL)ETHYL]-1-(FURAN-2-YLMETHYL)THIOUREA
3-TERT-BUTYL-1-[2-(5-CHLORO-2-METHYL-1H-INDOL-3-YL)ETHYL]-1-[(FURAN-2-YL)METHYL]THIOUREA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.1±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6600.57
ACD/KOC (pH 5.5): 18864.46
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6600.77
ACD/KOC (pH 7.4): 18865.04
Polar Surface Area: 76 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 326.6±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.3804
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -9.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5084
   Biowin2 (Non-Linear Model)     :   0.0678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6838  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2592
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7545
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 15.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  710 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 450.7933 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.083 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.266E+005
      Log Koc:  5.917 

 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 = 3.708 (BCF = 5109)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+008  hours   (1.08E+007 days)
    Half-Life from Model Lake : 2.828E+009  hours   (1.178E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000551        0.57         1000       
   Water     1.66            4.32e+003    1000       
   Soil      63.5            8.64e+003    1000       
   Sediment  34.8            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

Click to predict properties on the Chemicalize site


Advertisement