ChemSpider 2D Image | 2,3-Dihydro-1,4-benzodioxin-2-ylmethyl [4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)phenyl]acetate | C27H34N2O5

2,3-Dihydro-1,4-benzodioxin-2-ylmethyl [4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)phenyl]acetate

  • Molecular FormulaC27H34N2O5
  • Average mass466.569 Da
  • Monoisotopic mass466.246765 Da
  • ChemSpider ID167020

More details:

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

[4-Hydroxy-3,5-bis(1-pyrrolidinylméthyl)phényl]acétate de 2,3-dihydro-1,4-benzodioxin-2-ylméthyle [French] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxin-2-ylmethyl [4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)phenyl]acetate [ACD/IUPAC Name]
2,3-dihydro-1,4-benzodioxin-2-ylmethyl [4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
2,3-Dihydro-1,4-benzodioxin-2-ylmethyl-[4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)phenyl]acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)-, (2,3-dihydro-1,4-benzodioxin-2-yl)methyl ester [ACD/Index Name]
(4-Hydroxy-3,5-bis-pyrrolidin-1-ylmethyl-phenyl)-acetic acid 2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl ester
149110-76-9 [RN]
BIS(PYRROLIDIN-1-YLMETHYL)-4-HYDROXYPHENYLACETIC ACID 1,4-BENZODIOXANYL-2-METHYL ESTER
Bis(pyrrolidinomethyl)-4-hydroxyphenylacetic acid 1,4-benzodioxanyl-2-methyl ester
Bphpa-bme

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 584.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 307.5±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 129.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 372.3±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-011 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):  6.838
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.689E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -17.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7234
   Biowin2 (Non-Linear Model)     :   0.8807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6640  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0744
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4287
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 22.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  4.44E+009 
   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 = 239.8686 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.345E+006
      Log Koc:  6.129 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.413E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.180  days   
  Kb Half-Life at pH 7:     181.795  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.745 (BCF = 556.5)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.17E+016  hours   (1.321E+015 days)
    Half-Life from Model Lake : 3.458E+017  hours   (1.441E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       4.57e-009       1.07         1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.1             3.89e+004    0          
     Persistence Time: 8.55e+003 hr

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