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Search term: MF = 'C_{29}H_{44}N_{2}O_{3}'
ChemSpider 2D Image | 1-[4-(Decyloxy)phenyl]-3-[2-(2-isopropyl-5-methylphenoxy)ethyl]urea | C29H44N2O3

1-[4-(Decyloxy)phenyl]-3-[2-(2-isopropyl-5-methylphenoxy)ethyl]urea

  • Molecular FormulaC29H44N2O3
  • Average mass468.671 Da
  • Monoisotopic mass468.335205 Da
  • ChemSpider ID3211682

More details:

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

1-[4-(Decyloxy)phenyl]-3-[2-(2-isopropyl-5-methylphenoxy)ethyl]harnstoff [German] [ACD/IUPAC Name]
1-[4-(Decyloxy)phenyl]-3-[2-(2-isopropyl-5-methylphenoxy)ethyl]urea [ACD/IUPAC Name]
1-[4-(Décyloxy)phényl]-3-[2-(2-isopropyl-5-méthylphénoxy)éthyl]urée [French] [ACD/IUPAC Name]
1-[4-(decyloxy)phenyl]-3-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}urea
Urea, N-[4-(decyloxy)phenyl]-N'-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]- [ACD/Index Name]
[(4-decyloxyphenyl)amino]-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}carboxam ide
[(4-decyloxyphenyl)amino]-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}carboxamide
1-(4-decoxyphenyl)-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]urea
3-[4-(DECYLOXY)PHENYL]-1-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ETHYL]UREA
3-[4-(DECYLOXY)PHENYL]-1-{2-[5-METHYL-2-(PROPAN-2-YL)PHENOXY]ETHYL}UREA
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 586.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.7±30.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 142.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 9.25
    ACD/LogD (pH 5.5): 8.94
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1736953.00
    ACD/LogD (pH 7.4): 8.94
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1736903.38
    Polar Surface Area: 60 Å2
    Polarizability: 56.4±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 455.1±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) =  9.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-013  (Modified Grain method)
    Subcooled liquid VP: 2.27E-010 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):  1.046e-005
       log Kow used: 9.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2539e-006 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 :   4.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.711E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.41  (KowWin est)
  Log Kaw used:  -9.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0060
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1958  (months      )
   Biowin4 (Primary Survey Model) :   3.4578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3423
   Biowin6 (MITI Non-Linear Model):   0.1028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1996
 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):  3.03E-008 Pa (2.27E-010 mm Hg)
  Log Koa (Koawin est  ): 19.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.1 
       Octanol/air (Koa) model:  3.74E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.0992 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.914E+006
      Log Koc:  6.282 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.069E+008  hours   (1.279E+007 days)
    Half-Life from Model Lake : 3.348E+009  hours   (1.395E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0125          1.72         1000       
   Water     1.33            1.44e+003    1000       
   Soil      33.1            2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 5.03e+003 hr

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