ChemSpider 2D Image | 1,3-Bis(4-butoxybenzyl)thiourea | C23H32N2O2S

1,3-Bis(4-butoxybenzyl)thiourea

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID2351238

More details:

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

1,3-Bis(4-butoxybenzyl)thioharnstoff [German] [ACD/IUPAC Name]
1,3-Bis(4-butoxybenzyl)thiourea [ACD/IUPAC Name]
1,3-Bis(4-butoxybenzyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N,N'-bis[(4-butoxyphenyl)methyl]- [ACD/Index Name]
1,3-Bis-(4-butoxy-benzyl)-thiourea
1,3-bis[(4-butoxyphenyl)methyl]thiourea
316361-52-1 [RN]

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

BAS 00232853 [DBID]
ZINC04795277 [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: 540.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 280.9±32.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 120.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9166.93
    ACD/KOC (pH 5.5): 23864.24
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9167.07
    ACD/KOC (pH 7.4): 23864.60
    Polar Surface Area: 75 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 369.1±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.1746
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00031291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.856E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -8.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2477
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7402  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1676  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2892
   Biowin6 (MITI Non-Linear Model):   0.1016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7925
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  89.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.4594 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.892E+005
      Log Koc:  5.277 

 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 = 4.032 (BCF = 1.077e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+007  hours   (5.14E+005 days)
    Half-Life from Model Lake : 1.346E+008  hours   (5.607E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0107          1.16         1000       
   Water     3.19            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  56.8            8.1e+003     0          
     Persistence Time: 2.99e+003 hr

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