ChemSpider 2D Image | 1-(2-sec-Butylphenyl)-3-(4-ethoxyphenyl)urea | C19H24N2O2

1-(2-sec-Butylphenyl)-3-(4-ethoxyphenyl)urea

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID2228418

More details:

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

1-(2-sec-Butylphenyl)-3-(4-ethoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-sec-Butylphenyl)-3-(4-ethoxyphenyl)urea [ACD/IUPAC Name]
1-(2-sec-Butylphényl)-3-(4-éthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-ethoxyphenyl)-N'-[2-(1-methylpropyl)phenyl]- [ACD/Index Name]
[(4-ethoxyphenyl)amino]-N-[2-(methylpropyl)phenyl]carboxamide
1-(2-butan-2-ylphenyl)-3-(4-ethoxyphenyl)urea
1-(2-sec-Butyl-phenyl)-3-(4-ethoxy-phenyl)-urea
1-(4-ETHOXYPHENYL)-3-[2-(SEC-BUTYL)PHENYL]UREA
1-[2-(butan-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
3-[2-(BUTAN-2-YL)PHENYL]-1-(4-ETHOXYPHENYL)UREA
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 371.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.7±25.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2155.56
    ACD/KOC (pH 5.5): 8467.57
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2155.52
    ACD/KOC (pH 7.4): 8467.41
    Polar Surface Area: 50 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 276.9±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.2139
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -9.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.8018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1340
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0174
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  82.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2758 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.591E+004
      Log Koc:  4.202 

 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 = 3.525 (BCF = 3352)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.599E+007  hours   (1.916E+006 days)
    Half-Life from Model Lake : 5.018E+008  hours   (2.091E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.000412        2.61         1000       
   Water     5.52            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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