ChemSpider 2D Image | 1-[(2-Chloro-7,8-dimethyl-3-quinolinyl)methyl]-3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)thiourea | C24H28ClN3OS

1-[(2-Chloro-7,8-dimethyl-3-quinolinyl)methyl]-3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)thiourea

  • Molecular FormulaC24H28ClN3OS
  • Average mass442.017 Da
  • Monoisotopic mass441.164154 Da
  • ChemSpider ID4999297

More details:

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

1-[(2-Chlor-7,8-dimethyl-3-chinolinyl)methyl]-3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[(2-Chloro-7,8-diméthyl-3-quinoléinyl)méthyl]-3-(2,3-diméthylphényl)-1-(2-méthoxyéthyl)thiourée [French] [ACD/IUPAC Name]
1-[(2-Chloro-7,8-dimethyl-3-quinolinyl)methyl]-3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)thiourea [ACD/IUPAC Name]
Thiourea, N-[(2-chloro-7,8-dimethyl-3-quinolinyl)methyl]-N'-(2,3-dimethylphenyl)-N-(2-methoxyethyl)- [ACD/Index Name]

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

ASN 14135395 [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: 577.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.8±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9459.21
ACD/KOC (pH 5.5): 24406.50
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9459.05
ACD/KOC (pH 7.4): 24406.13
Polar Surface Area: 69 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 358.6±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.1171
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00093653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -9.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4362
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6535  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2099
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4859
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  1.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.2566 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.577 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.971E+004
      Log Koc:  4.843 

 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 = 3.955 (BCF = 9016)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+008  hours   (1.098E+007 days)
    Half-Life from Model Lake : 2.875E+009  hours   (1.198E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00262         0.919        1000       
   Water     1.35            4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  45.9            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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