ChemSpider 2D Image | 1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazine | C22H28N2O4

1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazine

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID113235

More details:

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

1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazin [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazine [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-2-ylméthyl)-4-[2-(2-méthoxyphénoxy)éthyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-4-(2-(2-methoxyphenoxy)ethyl)-
Piperazine, 1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-4-[2-(2-methoxyphenoxy)ethyl]- [ACD/Index Name]
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazine
1-(7,10-DIOXABICYCLO[4.4.0]DECA-1,3,5-TRIEN-9-YLMETHYL)-4-[2-(2-METHOX YPHENOXY)ETHYL]PIPERAZINE
100508-26-7 [RN]
KS 5-2
KS-5-2

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 146.7±27.3 °C
Index of Refraction: 1.564
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 30.56
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 46.00
ACD/KOC (pH 7.4): 505.96
Polar Surface Area: 43 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 330.5±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  259.6
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-016  atm-m3/mole
   Group Method:   1.54E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6816
   Biowin2 (Non-Linear Model)     :   0.8906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6074  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5051
   Biowin6 (MITI Non-Linear Model):   0.1624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9272
 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):  1.24E-005 Pa (9.31E-008 mm Hg)
  Log Koa (Koawin est  ): 16.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  3.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.7730 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.948 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.652E+005
      Log Koc:  5.937 

 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 = 1.262 (BCF = 18.26)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.455E+009  hours   (3.106E+008 days)
    Half-Life from Model Lake : 8.132E+010  hours   (3.388E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       5.9e-006        0.898        1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.9e+003 hr

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