ChemSpider 2D Image | 1-(2-Benzylphenyl)-3-[2-(4-morpholinyl)ethyl]thiourea | C20H25N3OS

1-(2-Benzylphenyl)-3-[2-(4-morpholinyl)ethyl]thiourea

  • Molecular FormulaC20H25N3OS
  • Average mass355.497 Da
  • Monoisotopic mass355.171844 Da
  • ChemSpider ID1064272

More details:

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

1-(2-Benzylphenyl)-3-[2-(4-morpholinyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Benzylphenyl)-3-[2-(4-morpholinyl)ethyl]thiourea [ACD/IUPAC Name]
1-(2-Benzylphényl)-3-[2-(4-morpholinyl)éthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(4-morpholinyl)ethyl]-N'-[2-(phenylmethyl)phenyl]- [ACD/Index Name]
[(2-morpholin-4-ylethyl)amino]{[2-benzylphenyl]amino}methane-1-thione
1-(2-Benzyl-phenyl)-3-(2-morpholin-4-yl-ethyl)-thiourea
1-(2-benzylphenyl)-3-[2-(morpholin-4-yl)ethyl]thiourea
3-(2-BENZYLPHENYL)-1-[2-(MORPHOLIN-4-YL)ETHYL]THIOUREA
N-(2-benzylphenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea

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

A3304/0140401 [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: 499.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.0±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 13.63
ACD/KOC (pH 5.5): 121.46
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 109.91
ACD/KOC (pH 7.4): 979.16
Polar Surface Area: 69 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 299.7±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-010  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  261.7
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4186
   Biowin2 (Non-Linear Model)     :   0.0676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0430  (months      )
   Biowin4 (Primary Survey Model) :   3.1789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1062
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2544
 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):  9.84E-006 Pa (7.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.9370 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.218 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3391
      Log Koc:  3.530 

 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 = 1.418 (BCF = 26.17)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+010  hours   (5.981E+008 days)
    Half-Life from Model Lake : 1.566E+011  hours   (6.525E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       7.09e-006       0.907        1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement