ChemSpider 2D Image | 1-Isobutyl-3-(4-phenoxyphenyl)thiourea | C17H20N2OS

1-Isobutyl-3-(4-phenoxyphenyl)thiourea

  • Molecular FormulaC17H20N2OS
  • Average mass300.418 Da
  • Monoisotopic mass300.129639 Da
  • ChemSpider ID780004

More details:

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

1-(2-methylpropyl)-3-(4-phenoxyphenyl)thiourea
1-Isobutyl-3-(4-phenoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Isobutyl-3-(4-phenoxyphenyl)thiourea [ACD/IUPAC Name]
1-Isobutyl-3-(4-phénoxyphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-methylpropyl)-N'-(4-phenoxyphenyl)- [ACD/Index Name]
1-Isobutyl-3-(4-phenoxy-phenyl)-thiourea
485784-00-7 [RN]
N-isobutyl-N'-(4-phenoxyphenyl)thiourea

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

MLS000579313 [DBID]
SMR000198595 [DBID]
ZINC00468062 [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: 404.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 198.2±29.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 261.49
    ACD/KOC (pH 5.5): 1870.78
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 261.49
    ACD/KOC (pH 7.4): 1870.75
    Polar Surface Area: 65 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 259.7±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 3.31E-006 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):  8.561
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.926E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -6.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0747
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2138
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4935
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  0.0455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9831 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2322
      Log Koc:  3.366 

 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 = 3.053 (BCF = 1129)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+005  hours   (4319 days)
    Half-Life from Model Lake : 1.131E+006  hours   (4.712E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0373          2.07         1000       
   Water     10.8            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  18.7            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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