ChemSpider 2D Image | 1-(2,4-Dimethoxybenzyl)-3-methyl-1-[4-(2-methyl-2-propanyl)phenyl]thiourea | C21H28N2O2S

1-(2,4-Dimethoxybenzyl)-3-methyl-1-[4-(2-methyl-2-propanyl)phenyl]thiourea

  • Molecular FormulaC21H28N2O2S
  • Average mass372.524 Da
  • Monoisotopic mass372.187134 Da
  • ChemSpider ID1063379

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

1-(2,4-Dimethoxybenzyl)-3-methyl-1-[4-(2-methyl-2-propanyl)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2,4-Dimethoxybenzyl)-3-methyl-1-[4-(2-methyl-2-propanyl)phenyl]thiourea [ACD/IUPAC Name]
1-(2,4-Diméthoxybenzyl)-3-méthyl-1-[4-(2-méthyl-2-propanyl)phényl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[(2,4-dimethoxyphenyl)methyl]-N-[4-(1,1-dimethylethyl)phenyl]-N'-methyl- [ACD/Index Name]
(((2,4-DIMETHOXYPHENYL)METHYL)(4-(TERT-BUTYL)PHENYL)AMINO)(METHYLAMINO)METHANE-1-THIONE
{[(2,4-dimethoxyphenyl)methyl][4-(tert-butyl)phenyl]amino}(methylamino)methane -1-thione
{[(2,4-dimethoxyphenyl)methyl][4-(tert-butyl)phenyl]amino}(methylamino)methane-1-thione
1-(4-tert-butylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylthiourea
329928-98-5 [RN]
JS-0318
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_000477 [DBID]
ZINC01079290 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 492.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.7±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3239.30
    ACD/KOC (pH 5.5): 11333.68
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3239.42
    ACD/KOC (pH 7.4): 11334.10
    Polar Surface Area: 66 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 333.1±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.5725
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.033E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -6.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8602
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9934  (months      )
   Biowin4 (Primary Survey Model) :   3.5165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1929
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8628
 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):  3.73E-005 Pa (2.8E-007 mm Hg)
  Log Koa (Koawin est  ): 12.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.1120 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.993 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5608
      Log Koc:  3.749 

 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 = 3.723 (BCF = 5283)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.951E+005  hours   (1.646E+004 days)
    Half-Life from Model Lake : 4.311E+006  hours   (1.796E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.00976         0.933        1000       
   Water     3.84            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  50.8            1.3e+004     0          
     Persistence Time: 3.61e+003 hr

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