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Search term: MF = 'C_{28}H_{30}N_{4}O_{2}S'
ChemSpider 2D Image | 3-[4-(Dimethylamino)phenyl]-1-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-(2-phenylethyl)thiourea | C28H30N4O2S

3-[4-(Dimethylamino)phenyl]-1-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-(2-phenylethyl)thiourea

  • Molecular FormulaC28H30N4O2S
  • Average mass486.628 Da
  • Monoisotopic mass486.208954 Da
  • ChemSpider ID3288642

More details:

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

3-[4-(Dimethylamino)phenyl]-1-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-(2-phenylethyl)thioharnstoff [German] [ACD/IUPAC Name]
3-[4-(Dimethylamino)phenyl]-1-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-(2-phenylethyl)thiourea [ACD/IUPAC Name]
3-[4-(Diméthylamino)phényl]-1-[1-(4-méthylphényl)-2,5-dioxo-3-pyrrolidinyl]-1-(2-phényléthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N'-[4-(dimethylamino)phenyl]-N-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-phenylethyl)- [ACD/Index Name]
3-(4-Dimethylamino-phenyl)-1-(2,5-dioxo-1-p-tolyl-pyrrolidin-3-yl)-1-phenethyl-thiourea
3-(4-DIMETHYLAMINOPHENYL)-1-[1-(4-METHYLPHENYL)-2,5-DIOXOPYRROLIDIN-3-YL]-1-PHENETHYLTHIOUREA
3-[4-(dimethylamino)phenyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea
492426-33-2 [RN]
AC1N40ZJ
AGN-PC-094THX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41018339 [DBID]
MLS000324842 [DBID]
SMR000159829 [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: 706.3±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.3±3.0 kJ/mol
    Flash Point: 381.0±35.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 143.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 446.84
    ACD/KOC (pH 5.5): 2266.86
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 865.96
    ACD/KOC (pH 7.4): 4393.06
    Polar Surface Area: 88 Å2
    Polarizability: 56.7±0.5 10-24cm3
    Surface Tension: 66.6±5.0 dyne/cm
    Molar Volume: 378.4±5.0 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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-017  (Modified Grain method)
    Subcooled liquid VP: 1.33E-013 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):  0.2236
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2849e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7582
   Biowin2 (Non-Linear Model)     :   0.3823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5188
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5363
 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):  1.77E-011 Pa (1.33E-013 mm Hg)
  Log Koa (Koawin est  ): 16.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+005 
       Octanol/air (Koa) model:  3.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.0215 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.369 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.762E+005
      Log Koc:  5.575 

 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 = 2.538 (BCF = 345)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.629E+010  hours   (1.929E+009 days)
    Half-Life from Model Lake :  5.05E+011  hours   (2.104E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00788         0.812        1000       
   Water     6.11            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  4.41            3.89e+004    0          
     Persistence Time: 4.71e+003 hr

    Click to predict properties on the Chemicalize site


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