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Search term: MF = 'C_{23}H_{31}IN_{2}O_{2}'
ChemSpider 2D Image | 1-[4-(Decyloxy)phenyl]-3-(2-iodophenyl)urea | C23H31IN2O2

1-[4-(Decyloxy)phenyl]-3-(2-iodophenyl)urea

  • Molecular FormulaC23H31IN2O2
  • Average mass494.409 Da
  • Monoisotopic mass494.143005 Da
  • ChemSpider ID2935393

More details:

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

1-[4-(Decyloxy)phenyl]-3-(2-iodophenyl)urea [ACD/IUPAC Name]
1-[4-(Décyloxy)phényl]-3-(2-iodophényl)urée [French] [ACD/IUPAC Name]
1-[4-(Decyloxy)phenyl]-3-(2-iodphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-[4-(decyloxy)phenyl]-N'-(2-iodophenyl)- [ACD/Index Name]
[(4-decyloxyphenyl)amino]-N-(2-iodophenyl)carboxamide
1-(4-decoxyphenyl)-3-(2-iodophenyl)urea
3-[4-(DECYLOXY)PHENYL]-1-(2-IODOPHENYL)UREA
MFCD00351552
N-[4-(decyloxy)phenyl]-N'-(2-iodophenyl)urea

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 482.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.3±24.6 °C
    Index of Refraction: 1.610
    Molar Refractivity: 126.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 8.54
    ACD/LogD (pH 5.5): 8.33
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 810375.25
    ACD/LogD (pH 7.4): 8.33
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 810331.63
    Polar Surface Area: 50 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 364.5±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) =  8.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  3.276e-005
       log Kow used: 8.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.675e-007 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 :   1.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.64  (KowWin est)
  Log Kaw used:  -9.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0061
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4367
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0873
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  1.34E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8135 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.615E+005
      Log Koc:  5.558 

 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 = 1.068 (BCF = 11.7)
       log Kow used: 8.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.676E+007  hours   (2.782E+006 days)
    Half-Life from Model Lake : 7.283E+008  hours   (3.035E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0294          3.57         1000       
   Water     1.77            900          1000       
   Soil      33.4            1.8e+003     1000       
   Sediment  64.8            8.1e+003     0          
     Persistence Time: 3.47e+003 hr

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