ChemSpider 2D Image | 1-[4-(Decyloxy)phenyl]-3-[3-(1,3-dioxolan-2-yl)phenyl]urea | C26H36N2O4


  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID4266199

More details:

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

1-[4-(Decyloxy)phenyl]-3-[3-(1,3-dioxolan-2-yl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-[4-(Decyloxy)phenyl]-3-[3-(1,3-dioxolan-2-yl)phenyl]urea [ACD/IUPAC Name]
1-[4-(Décyloxy)phényl]-3-[3-(1,3-dioxolan-2-yl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-[4-(decyloxy)phenyl]-N'-[3-(1,3-dioxolan-2-yl)phenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.1±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 92271.66
ACD/KOC (pH 5.5): 124616.44
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 92269.84
ACD/KOC (pH 7.4): 124613.98
Polar Surface Area: 69 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 388.0±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  0.002647
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1667e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.760E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -11.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0834
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1402
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6342
 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):  4.4E-008 Pa (3.3E-010 mm Hg)
  Log Koa (Koawin est  ): 18.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.2 
       Octanol/air (Koa) model:  1.35E+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 = 172.4413 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 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    :  1.326E+004
      Log Koc:  4.122 

 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 = 3.038 (BCF = 1092)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.373E+010  hours   (1.822E+009 days)
    Half-Life from Model Lake : 4.771E+011  hours   (1.988E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.000428        1.49         1000       
   Water     1.9             900          1000       
   Soil      41.5            1.8e+003     1000       
   Sediment  56.6            8.1e+003     0          
     Persistence Time: 3.92e+003 hr


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