Found 3343 results

Search term: MF = 'C_{29}H_{28}N_{4}O_{4}'
ChemSpider 2D Image | MFCD00225610 | C29H28N4O4

MFCD00225610

  • Molecular FormulaC29H28N4O4
  • Average mass496.557 Da
  • Monoisotopic mass496.211060 Da
  • ChemSpider ID856619

More details:

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

1,1'-(Methylendi-4,1-phenylen)bis[3-(4-methoxyphenyl)harnstoff] [German] [ACD/IUPAC Name]
1,1'-(Methylenedi-4,1-phenylene)bis[3-(4-methoxyphenyl)urea] [ACD/IUPAC Name]
1,1'-(Méthylènedi-4,1-phénylène)bis[3-(4-méthoxyphényl)urée] [French] [ACD/IUPAC Name]
MFCD00225610
N'-[4-(4-{[(4-methoxyanilino)carbonyl]amino}benzyl)phenyl]-N-(4-methoxyphenyl)urea
N-[4-(4-{[(4-methoxyanilino)carbonyl]amino}benzyl)phenyl]-N'-(4-methoxyphenyl)urea
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N'-(4-methoxyphenyl)- [ACD/Index Name]
1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]phenyl]urea
95238-53-2 [RN]
N-(4-methoxyphenyl)({4-[(4-{[(4-methoxyphenyl)amino]carbonylamino}phenyl)methyl]phenyl}amino)carboxamide
More...

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

ZINC00639646 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 550.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.7±30.1 °C
Index of Refraction: 1.704
Molar Refractivity: 146.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6038.14
ACD/KOC (pH 5.5): 17699.56
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6037.89
ACD/KOC (pH 7.4): 17698.80
Polar Surface Area: 101 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 377.7±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-017  (Modified Grain method)
    Subcooled liquid VP: 7.23E-014 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):  0.004403
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9657e-007 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 :   4.51E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.381E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -22.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8296
   Biowin2 (Non-Linear Model)     :   0.7371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9107  (months      )
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2981
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6157
 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):  9.64E-012 Pa (7.23E-014 mm Hg)
  Log Koa (Koawin est  ): 28.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+005 
       Octanol/air (Koa) model:  1.79E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.3339 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.934E+006
      Log Koc:  6.287 

 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 = 4.018 (BCF = 1.043e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.893E+021  hours   (1.205E+020 days)
    Half-Life from Model Lake : 3.156E+022  hours   (1.315E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       3.41e-011       1.42         1000       
   Water     2.11            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

Click to predict properties on the Chemicalize site


Advertisement