ChemSpider 2D Image | 1-[2-(4-Morpholinyl)phenyl]-3-(2-phenylethyl)thiourea | C19H23N3OS

1-[2-(4-Morpholinyl)phenyl]-3-(2-phenylethyl)thiourea

  • Molecular FormulaC19H23N3OS
  • Average mass341.470 Da
  • Monoisotopic mass341.156189 Da
  • ChemSpider ID842536

More details:

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

1-[2-(4-Morpholinyl)phenyl]-3-(2-phenylethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(4-Morpholinyl)phenyl]-3-(2-phenylethyl)thiourea [ACD/IUPAC Name]
1-[2-(4-Morpholinyl)phényl]-3-(2-phényléthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(4-morpholinyl)phenyl]-N'-(2-phenylethyl)- [ACD/Index Name]
1-(2-morpholin-4-ylphenyl)-3-(2-phenylethyl)thiourea
1-(2-Morpholin-4-yl-phenyl)-3-phenethyl-thiourea
1-[2-(morpholin-4-yl)phenyl]-3-(2-phenylethyl)thiourea
708291-45-6 [RN]
N-(2-morpholin-4-ylphenyl)-N'-(2-phenylethyl)thiourea
N-[2-(4-morpholinyl)phenyl]-N'-(2-phenylethyl)thiourea

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

ZINC00612901 [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: 503.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.4±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 34.80
    ACD/KOC (pH 5.5): 329.87
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 94.99
    ACD/KOC (pH 7.4): 900.44
    Polar Surface Area: 69 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 279.7±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  87.42
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4253
   Biowin2 (Non-Linear Model)     :   0.0813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0740  (months      )
   Biowin4 (Primary Survey Model) :   3.1991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1139
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2804
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  6.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.6519 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.025 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2498
      Log Koc:  3.398 

 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 = 1.924 (BCF = 83.87)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.852E+008  hours   (2.022E+007 days)
    Half-Life from Model Lake : 5.293E+009  hours   (2.205E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       9.82e-005       0.734        1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.645           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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