ChemSpider 2D Image | MFCD01849648 | C25H26N2O4

MFCD01849648

  • Molecular FormulaC25H26N2O4
  • Average mass418.485 Da
  • Monoisotopic mass418.189270 Da
  • ChemSpider ID852309

More details:

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

Benzamide, N,N'-[(3,4-dimethoxyphenyl)methylene]bis[3-methyl- [ACD/Index Name]
MFCD01849648
N,N'-[(3,4-Dimethoxyphenyl)methylen]bis(3-methylbenzamid) [German] [ACD/IUPAC Name]
N,N'-[(3,4-Dimethoxyphenyl)methylene]bis(3-methylbenzamide) [ACD/IUPAC Name]
N,N'-[(3,4-Diméthoxyphényl)méthylène]bis(3-méthylbenzamide) [French] [ACD/IUPAC Name]
N-{(3,4-DIMETHOXYPHENYL)[(3-METHYLBENZOYL)AMINO]METHYL}-3-METHYLBENZAMIDE
N-((3,4-DIMETHOXYPHENYL)[(3-METHYLBENZOYL)AMINO]METHYL)-3-METHYLBENZAMIDE
N,N'-[(3,4-dimethoxyphenyl)methanediyl]bis(3-methylbenzamide)
N-[(3,4-dimethoxyphenyl)[(3-methylphenyl)formamido]methyl]-3-methylbenzamide

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

BIM-0046534.P001 [DBID]
CBMicro_046694 [DBID]
ZINC00629685 [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: 645.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 343.9±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 729.33
ACD/KOC (pH 5.5): 3898.37
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 729.32
ACD/KOC (pH 7.4): 3898.33
Polar Surface Area: 77 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 356.5±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-015  (Modified Grain method)
    Subcooled liquid VP: 4.68E-012 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):  0.996
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45837 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.865E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -11.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3418
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9000  (months      )
   Biowin4 (Primary Survey Model) :   3.6720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2752
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8630
 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):  6.24E-010 Pa (4.68E-012 mm Hg)
  Log Koa (Koawin est  ): 15.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E+003 
       Octanol/air (Koa) model:  968 
   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 =  94.0310 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.365 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    :  4.113E+004
      Log Koc:  4.614 

 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 = 2.341 (BCF = 219.3)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+010  hours   (9.025E+008 days)
    Half-Life from Model Lake : 2.363E+011  hours   (9.845E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.0387          2.73         1000       
   Water     11.1            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  2.95            1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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