ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-1-[3-(4-morpholinyl)propyl]-3-phenylurea | C23H31N3O4

1-(3,4-Dimethoxybenzyl)-1-[3-(4-morpholinyl)propyl]-3-phenylurea

  • Molecular FormulaC23H31N3O4
  • Average mass413.510 Da
  • Monoisotopic mass413.231445 Da
  • ChemSpider ID577264

More details:

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

1-(3,4-Dimethoxybenzyl)-1-[3-(4-morpholinyl)propyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-1-[3-(4-morpholinyl)propyl]-3-phenylurea [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzyl)-1-[3-(4-morpholinyl)propyl]-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-[(3,4-dimethoxyphenyl)methyl]-N-[3-(4-morpholinyl)propyl]-N'-phenyl- [ACD/Index Name]
1-(3,4-Dimethoxy-benzyl)-1-(3-morpholin-4-yl-propyl)-3-phenyl-urea
1-(3,4-dimethoxybenzyl)-1-[3-(morpholin-4-yl)propyl]-3-phenylurea
1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea
1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-3-phenylurea
334636-63-4 [RN]

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

MLS000082057 [DBID]
SMR000044322 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 617.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.2±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 3.70
    ACD/KOC (pH 5.5): 30.71
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 101.57
    ACD/KOC (pH 7.4): 841.85
    Polar Surface Area: 63 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 352.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  17.17
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.032 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -16.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3900
   Biowin2 (Non-Linear Model)     :   0.0980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9276  (months      )
   Biowin4 (Primary Survey Model) :   3.1125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0270
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2538
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 18.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  1.27E+006 
   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 = 252.9939 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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    :  3662
      Log Koc:  3.564 

 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 = 1.254 (BCF = 17.95)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.26E+014  hours   (3.025E+013 days)
    Half-Life from Model Lake :  7.92E+015  hours   (3.3E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.17e-008       1.01         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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