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ChemSpider 2D Image | 1-[4-(Benzyloxy)phenyl]-3-[4-(dimethylamino)phenyl]urea | C22H23N3O2

1-[4-(Benzyloxy)phenyl]-3-[4-(dimethylamino)phenyl]urea

  • Molecular FormulaC22H23N3O2
  • Average mass361.437 Da
  • Monoisotopic mass361.179016 Da
  • ChemSpider ID2094069

More details:

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

1-[4-(Benzyloxy)phenyl]-3-[4-(dimethylamino)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)phenyl]-3-[4-(dimethylamino)phenyl]urea [ACD/IUPAC Name]
1-[4-(Benzyloxy)phényl]-3-[4-(diméthylamino)phényl]urée [French] [ACD/IUPAC Name]
N-[4-(benzyloxy)phenyl]-N'-[4-(dimethylamino)phenyl]urea
Urea, N-[4-(dimethylamino)phenyl]-N'-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
1-(4-benzoxyphenyl)-3-[4-(dimethylamino)phenyl]urea

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

Maybridge2_000132 [DBID]
ZINC01035229 [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: 467.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.5±25.9 °C
Index of Refraction: 1.680
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 220.60
ACD/KOC (pH 5.5): 897.81
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1732.50
ACD/KOC (pH 7.4): 7051.13
Polar Surface Area: 54 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 292.6±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-011  (Modified Grain method)
    Subcooled liquid VP: 8.15E-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):  0.3225
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00081567 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 :   8.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.305E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -12.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6302
   Biowin2 (Non-Linear Model)     :   0.4257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1095  (months      )
   Biowin4 (Primary Survey Model) :   3.1203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2008
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2496
 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):  1.09E-006 Pa (8.15E-009 mm Hg)
  Log Koa (Koawin est  ): 17.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  6.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.2270 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.926E+004
      Log Koc:  4.997 

 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 = 3.100 (BCF = 1258)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+011  hours   (5.502E+009 days)
    Half-Life from Model Lake :  1.44E+012  hours   (6.002E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       5.39e-006       1.23         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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