ChemSpider 2D Image | dimethyl 5,5'-methylenedianthranilate | C17H18N2O4

dimethyl 5,5'-methylenedianthranilate

  • Molecular FormulaC17H18N2O4
  • Average mass314.336 Da
  • Monoisotopic mass314.126648 Da
  • ChemSpider ID85209

More details:






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

250-606-6 [EINECS]
2-amino-5-[(4-amino-3-methoxycarbonylphenyl)methyl]benzoic acid methyl ester
3,3'-Méthylènebis(6-aminobenzoate) de diméthyle [French] [ACD/IUPAC Name]
3,3'-Methylenebis(6-aminobenzoic acid), dimethyl ester
31383-81-0 [RN]
4,4'-Methylenebis(2-carbomethoxyaniline)
6,6'-diamino-3,3'-methanediyl-di-benzoic acid dimethyl ester
Benzoic acid, 3,3'-methylenebis[6-amino-, dimethyl ester [ACD/Index Name]
Dimethyl 3,3'-methylenebis(6-aminobenzoate) [ACD/IUPAC Name]
dimethyl 5,5'-methylenedianthranilate
More...

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

A0077/0003186 [DBID]
AE-848/34541024 [DBID]
CBDivE_011232 [DBID]
CCRIS 8070 [DBID]
EU-0017188 [DBID]
MLS000105708 [DBID]
SMR000102686 [DBID]
ZINC00049776 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 501.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 221.5±26.4 °C
Index of Refraction: 1.621
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.69
ACD/KOC (pH 5.5): 1777.43
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 244.31
ACD/KOC (pH 7.4): 1781.94
Polar Surface Area: 105 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 249.2±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-008  (Modified Grain method)
    Subcooled liquid VP: 5.09E-007 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):  1.293
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5849 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-015  atm-m3/mole
   Group Method:   1.81E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.214E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -12.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5334
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1435
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2294
 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):  6.79E-005 Pa (5.09E-007 mm Hg)
  Log Koa (Koawin est  ): 17.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  8.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6386 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1133
      Log Koc:  3.054 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.430E-002  L/mol-sec
  Kb Half-Life at pH 8:     147.724  days   
  Kb Half-Life at pH 7:       4.044  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.811 (BCF = 646.4)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.735E+012  hours   (2.39E+011 days)
    Half-Life from Model Lake : 6.256E+013  hours   (2.607E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       3.75e-009       3            1000       
   Water     9.84            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.46            8.1e+003     0          
     Persistence Time: 2.01e+003 hr




                    

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