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ChemSpider 2D Image | 1-[4-(Decyloxy)phenyl]-3-(3-pyridinylmethyl)urea | C23H33N3O2

1-[4-(Decyloxy)phenyl]-3-(3-pyridinylmethyl)urea

  • Molecular FormulaC23H33N3O2
  • Average mass383.527 Da
  • Monoisotopic mass383.257263 Da
  • ChemSpider ID4388210

More details:

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

1-[4-(Decyloxy)phenyl]-3-(3-pyridinylmethyl)harnstoff [German] [ACD/IUPAC Name]
1-[4-(Decyloxy)phenyl]-3-(3-pyridinylmethyl)urea [ACD/IUPAC Name]
1-[4-(Décyloxy)phényl]-3-(3-pyridinylméthyl)urée [French] [ACD/IUPAC Name]
Urea, N-[4-(decyloxy)phenyl]-N'-(3-pyridinylmethyl)- [ACD/Index Name]
[(4-decyloxyphenyl)amino]-N-(3-pyridylmethyl)carboxamide
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
1-[4-(decyloxy)phenyl]-3-(pyridin-3-ylmethyl)urea
1-[4-(decyloxy)phenyl]-3-[(pyridin-3-yl)methyl]urea
3-[4-(DECYLOXY)PHENYL]-1-(PYRIDIN-3-YLMETHYL)UREA
3-[4-(DECYLOXY)PHENYL]-1-[(PYRIDIN-3-YL)METHYL]UREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0229/0010299 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.5±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 40614.60
ACD/KOC (pH 5.5): 66371.40
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 47081.38
ACD/KOC (pH 7.4): 76939.26
Polar Surface Area: 63 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 357.8±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-011  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  0.3974
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058455 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 :   3.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.540E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -11.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6507
   Biowin2 (Non-Linear Model)     :   0.5041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1881
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7210
 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):  9.2E-007 Pa (6.9E-009 mm Hg)
  Log Koa (Koawin est  ): 18.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  2.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4713 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.029E+005
      Log Koc:  5.481 

 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 = 2.568 (BCF = 370)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.239E+010  hours   (1.35E+009 days)
    Half-Life from Model Lake : 3.533E+011  hours   (1.472E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       2.58e-005       4.04         1000       
   Water     2.74            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  51.2            8.1e+003     0          
     Persistence Time: 3.57e+003 hr

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