ChemSpider 2D Image | 1-(4-Bromo-2-methylphenyl)-3-(2-ethoxyphenyl)thiourea | C16H17BrN2OS

1-(4-Bromo-2-methylphenyl)-3-(2-ethoxyphenyl)thiourea

  • Molecular FormulaC16H17BrN2OS
  • Average mass365.288 Da
  • Monoisotopic mass364.024475 Da
  • ChemSpider ID1650527

More details:

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

1-(4-Brom-2-methylphenyl)-3-(2-ethoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Bromo-2-methylphenyl)-3-(2-ethoxyphenyl)thiourea [ACD/IUPAC Name]
1-(4-Bromo-2-méthylphényl)-3-(2-éthoxyphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4-bromo-2-methylphenyl)-N'-(2-ethoxyphenyl)- [ACD/Index Name]
[(4-bromo-2-methylphenyl)amino][(2-ethoxyphenyl)amino]methane-1-thione
1-(4-Bromo-2-methyl-phenyl)-3-(2-ethoxy-phenyl)-thiourea
MFCD04281335
N-(4-bromo-2-methylphenyl)-N'-(2-ethoxyphenyl)thiourea

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

ZINC02855886 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 443.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.8±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1413.71
ACD/KOC (pH 5.5): 6260.76
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1413.52
ACD/KOC (pH 7.4): 6259.91
Polar Surface Area: 65 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 250.7±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  0.1734
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00053554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.380E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -7.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8600
   Biowin2 (Non-Linear Model)     :   0.8403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0687  (months      )
   Biowin4 (Primary Survey Model) :   3.3812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2629
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6471
 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):  0.000101 Pa (7.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1967 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2962
      Log Koc:  3.472 

 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 = 3.322 (BCF = 2097)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.741E+005  hours   (2.809E+004 days)
    Half-Life from Model Lake : 7.354E+006  hours   (3.064E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0121          4.41         1000       
   Water     5.57            1.44e+003    1000       
   Soil      67.2            2.88e+003    1000       
   Sediment  27.2            1.3e+004     0          
     Persistence Time: 3.52e+003 hr

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