ChemSpider 2D Image | 3-(2-Chlorophenyl)-1-(2-furylmethyl)-1-[3-(4-morpholinyl)propyl]thiourea | C19H24ClN3O2S

3-(2-Chlorophenyl)-1-(2-furylmethyl)-1-[3-(4-morpholinyl)propyl]thiourea

  • Molecular FormulaC19H24ClN3O2S
  • Average mass393.931 Da
  • Monoisotopic mass393.127777 Da
  • ChemSpider ID2502001

More details:

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

3-(2-Chlorophenyl)-1-(2-furylmethyl)-1-[3-(4-morpholinyl)propyl]thiourea [ACD/IUPAC Name]
3-(2-Chlorophényl)-1-(2-furylméthyl)-1-[3-(4-morpholinyl)propyl]thiourée [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-1-(2-furylmethyl)-1-[3-(4-morpholinyl)propyl]thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N'-(2-chlorophenyl)-N-(2-furanylmethyl)-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
3-(2-CHLOROPHENYL)-1-(FURAN-2-YLMETHYL)-1-[3-(MORPHOLIN-4-YL)PROPYL]THIOUREA
3-(2-CHLOROPHENYL)-1-[(FURAN-2-YL)METHYL]-1-[3-(MORPHOLIN-4-YL)PROPYL]THIOUREA
N'-(2-chlorophenyl)-N-(2-furylmethyl)-N-(3-morpholin-4-ylpropyl)thiourea

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

MLS000586306 [DBID]
SMR000204669 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.6±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 31.88
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 83.50
ACD/KOC (pH 7.4): 748.45
Polar Surface Area: 73 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 307.2±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-010  (Modified Grain method)
    Subcooled liquid VP: 7.49E-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):  69.11
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0351
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8043  (months      )
   Biowin4 (Primary Survey Model) :   3.0217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1814
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5436
 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):  9.99E-006 Pa (7.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  56.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.3776 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.917 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4212
      Log Koc:  3.625 

 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 = 1.727 (BCF = 53.37)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.747E+009  hours   (3.228E+008 days)
    Half-Life from Model Lake : 8.451E+010  hours   (3.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.27e-005       0.731        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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