ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-3-[1-(1-naphthyl)ethyl]urea | C21H22N2O3

1-(3,4-Dimethoxyphenyl)-3-[1-(1-naphthyl)ethyl]urea

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID515288

More details:

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

1-(3,4-Dimethoxyphenyl)-3-[1-(1-naphthyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-3-[1-(1-naphthyl)ethyl]urea [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-3-[1-(1-naphtyl)éthyl]urée [French] [ACD/IUPAC Name]
Urea, N-(3,4-dimethoxyphenyl)-N'-[1-(1-naphthalenyl)ethyl]- [ACD/Index Name]
1-(3,4-dimethoxyphenyl)-3-(1-naphthalen-1-ylethyl)urea
1-(3,4-dimethoxyphenyl)-3-[1-(naphthalen-1-yl)ethyl]urea
330591-33-8 [RN]
AC1LC1M5
AGN-PC-0JTG36
AKOS003793265
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0037748.P001 [DBID]
CBMicro_037638 [DBID]
EU-0084239 [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: 505.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.5±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1125.80
ACD/KOC (pH 5.5): 5319.06
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1125.72
ACD/KOC (pH 7.4): 5318.68
Polar Surface Area: 60 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 291.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-008 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):  1.871
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080831 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 :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8445
   Biowin2 (Non-Linear Model)     :   0.9262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1338
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0322
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 16.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  4.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.0258 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.391 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.67E+004
      Log Koc:  4.223 

 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 = 2.471 (BCF = 296.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.765E+010  hours   (2.819E+009 days)
    Half-Life from Model Lake :  7.38E+011  hours   (3.075E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.15e-005       0.98         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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