ChemSpider 2D Image | Dimethyl 5-[(4-propoxybenzoyl)amino]isophthalate | C20H21NO6

Dimethyl 5-[(4-propoxybenzoyl)amino]isophthalate

  • Molecular FormulaC20H21NO6
  • Average mass371.384 Da
  • Monoisotopic mass371.136902 Da
  • ChemSpider ID1371271

More details:

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

1,3-Benzenedicarboxylic acid, 5-[(4-propoxybenzoyl)amino]-, dimethyl ester [ACD/Index Name]
5-[(4-Propoxybenzoyl)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(4-propoxybenzoyl)amino]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[(4-propoxybenzoyl)amino]isophthalat [German] [ACD/IUPAC Name]
335420-67-2 [RN]
5-(4-Propoxy-benzoylamino)-isophthalic acid dimethyl ester
AC1LWFKO
AGN-PC-0K8NB3
CCG-14514
dimethyl 5-(4-propoxybenzamido)isophthalate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15442097 [DBID]
BAS 02243967 [DBID]
BIM-0021946.P001 [DBID]
CBMicro_021913 [DBID]
ZINC02065081 [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: 461.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.1±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 371.66
    ACD/KOC (pH 5.5): 2406.13
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 371.66
    ACD/KOC (pH 7.4): 2406.12
    Polar Surface Area: 91 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 301.1±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-008 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):  2.468
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.782E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -12.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2612
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5465  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7742
   Biowin6 (MITI Non-Linear Model):   0.6600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0648
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 16.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  7.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0896 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193
      Log Koc:  2.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.601E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.153  days   
  Kb Half-Life at pH 7:     121.531  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.248 (BCF = 177.1)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+011  hours   (8.887E+009 days)
    Half-Life from Model Lake : 2.327E+012  hours   (9.695E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       2.69e-006       8.26         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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