ChemSpider 2D Image | Roxadimate | C15H23NO4

Roxadimate

  • Molecular FormulaC15H23NO4
  • Average mass281.347 Da
  • Monoisotopic mass281.162720 Da
  • ChemSpider ID39097

More details:

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

261-482-8 [EINECS]
4-(Bis(2-hydroxypropyl)amino)benzoic Acid Ethyl Ester
4-[Bis(2-hydroxypropyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
4-[bis-(2-Hydroxypropyl)amino]benzoic acid ethyl ester
4-[BIS(2-HYDROXYPROPYL)AMINO]BENZOIC ACID, ETHYL ESTER
54M9O25201
58882-17-0 [RN]
Benzoic acid, 4-(bis(2-hydroxypropyl)amino)-, ethyl ester
Benzoic acid, 4-[bis(2-hydroxypropyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl (±)-p-(bis(2-hydroxypropyl)amino)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6628 [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: 450.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 225.9±27.3 °C
    Index of Refraction: 1.558
    Molar Refractivity: 78.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.67
    ACD/KOC (pH 5.5): 226.24
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.67
    ACD/KOC (pH 7.4): 226.28
    Polar Surface Area: 70 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 243.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  213.7
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8283.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9000
   Biowin2 (Non-Linear Model)     :   0.9571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7828  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5373
   Biowin6 (MITI Non-Linear Model):   0.4124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6756
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 12.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.7239 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.911E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.546  years  
  Kb Half-Life at pH 7:      75.456  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.334 (BCF = 2.155)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.23E+008  hours   (1.346E+007 days)
    Half-Life from Model Lake : 3.524E+009  hours   (1.468E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.000506        2.93         1000       
   Water     20.9            360          1000       
   Soil      79              720          1000       
   Sediment  0.0926          3.24e+003    0          
     Persistence Time: 728 hr

    Click to predict properties on the Chemicalize site


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