ChemSpider 2D Image | 1-Butyl-3-(3,4-dimethoxyphenethyl)urea | C15H24N2O3

1-Butyl-3-(3,4-dimethoxyphenethyl)urea

  • Molecular FormulaC15H24N2O3
  • Average mass280.363 Da
  • Monoisotopic mass280.178680 Da
  • ChemSpider ID272329

More details:






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

1-Butyl-3-(3,4-dimethoxyphenethyl)urea
1-Butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
1-Butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea [ACD/IUPAC Name]
1-Butyl-3-[2-(3,4-diméthoxyphényl)éthyl]urée [French] [ACD/IUPAC Name]
67616-05-1 [RN]
MFCD00158144 [MDL number]
Urea, N-butyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-butylcarboxamide
1-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-3-BUTYLUREA
3-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
More...

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

NSC207850 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 466.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±25.9 °C
Index of Refraction: 1.506
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.04
ACD/KOC (pH 5.5): 452.84
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.04
ACD/KOC (pH 7.4): 452.84
Polar Surface Area: 60 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 267.5±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 4.42E-006 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):  79.84
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.61 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 :   1.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.363E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -10.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0410
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4364
   Biowin6 (MITI Non-Linear Model):   0.2868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3316
 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):  0.000589 Pa (4.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00509 
       Octanol/air (Koa) model:  1.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1786 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2126
      Log Koc:  3.328 

 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 = 1.374 (BCF = 23.67)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.366E+008  hours   (2.652E+007 days)
    Half-Life from Model Lake : 6.945E+009  hours   (2.894E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       1.51e-005       4.06         1000       
   Water     14.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement