ChemSpider 2D Image | 5-[(2,2-Dimethylpropanoyl)amino]-N,N'-bis(4-methoxyphenyl)isophthalamide | C27H29N3O5

5-[(2,2-Dimethylpropanoyl)amino]-N,N'-bis(4-methoxyphenyl)isophthalamide

  • Molecular FormulaC27H29N3O5
  • Average mass475.536 Da
  • Monoisotopic mass475.210724 Da
  • ChemSpider ID1155485

More details:

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

1,3-Benzenedicarboxamide, 5-[(2,2-dimethyl-1-oxopropyl)amino]-N1,N3-bis(4-methoxyphenyl)- [ACD/Index Name]
5-[(2,2-Diméthylpropanoyl)amino]-N,N'-bis(4-méthoxyphényl)isophtalamide [French] [ACD/IUPAC Name]
5-[(2,2-Dimethylpropanoyl)amino]-N,N'-bis(4-methoxyphenyl)isophthalamid [German] [ACD/IUPAC Name]
5-[(2,2-Dimethylpropanoyl)amino]-N,N'-bis(4-methoxyphenyl)isophthalamide [ACD/IUPAC Name]
1,3-benzenedicarboxamide, 5-[(2,2-dimethyl-1-oxopropyl)amino]-N,N'-bis(4-methoxyphenyl)-
351894-14-9 [RN]
5-(2,2-dimethylpropanoylamino)-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
5-(2,2-Dimethyl-propionylamino)-N,N'-bis-(4-methoxy-phenyl)-isophthalamide
5-[(2,2-dimethylpropanoyl)amino]-N,N'-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide

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

BAS 00298306 [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: 591.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.8±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 136.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 379.53
    ACD/KOC (pH 5.5): 2442.46
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 379.53
    ACD/KOC (pH 7.4): 2442.45
    Polar Surface Area: 106 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 377.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  760.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-018  (Modified Grain method)
    Subcooled liquid VP: 3.91E-015 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):  0.3657
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -18.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2315
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6573  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2278
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2933
 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):  5.21E-013 Pa (3.91E-015 mm Hg)
  Log Koa (Koawin est  ): 22.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E+006 
       Octanol/air (Koa) model:  1.6E+010 
   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 =  27.9547 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.591 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    :  1.467E+004
      Log Koc:  4.166 

 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 = 2.409 (BCF = 256.4)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.099E+017  hours   (1.291E+016 days)
    Half-Life from Model Lake : 3.381E+018  hours   (1.409E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       4.45e-006       9.18         1000       
   Water     4.01            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.91            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

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