ChemSpider 2D Image | WB-4101 | C19H23NO5

WB-4101

  • Molecular FormulaC19H23NO5
  • Average mass345.390 Da
  • Monoisotopic mass345.157623 Da
  • ChemSpider ID5483

More details:






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

1,4-Benzodioxin-2-methanamine, N-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro- [ACD/Index Name]
613-67-2 [RN]
E9H51OIT2B
N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamin [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-2-ylméthyl)-2-(2,6-diméthoxyphénoxy)éthanamine [French] [ACD/IUPAC Name]
N-[2-(2,6-Dimethoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxin-2-methanamine
UNII:E9H51OIT2B
(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane
(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan
More...

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

CHEBI:64098 [DBID]
WB-4101 [DBID] [Wiki]
KBio2_002311 [DBID]
KBio2_004879 [DBID]
KBio2_007447 [DBID]
KBio3_001710 [DBID]
KBioGR_001646 [DBID]
KBioSS_002313 [DBID]
SPBio_001510 [DBID]
Spectrum_001815 [DBID]
More...
  • Miscellaneous
    • Chemical Class:

      A benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An <greek>alpha</greek>1A-adrenergic selective antagonist. ChEBI CHEBI:64098
      A benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An alpha1A-adrenergic selective antagonist. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64098

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 472.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 200.0±18.2 °C
Index of Refraction: 1.546
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.82
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 18.85
ACD/KOC (pH 7.4): 216.72
Polar Surface Area: 58 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 297.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-008  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  391.3
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-014  atm-m3/mole
   Group Method:   4.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -11.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3965
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1697  (months      )
   Biowin4 (Primary Survey Model) :   3.7783  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9328
   Biowin6 (MITI Non-Linear Model):   0.7611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0737
 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):  0.000102 Pa (7.66E-007 mm Hg)
  Log Koa (Koawin est  ): 14.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0294 
       Octanol/air (Koa) model:  50 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.515 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.6642 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.807 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.324E+005
      Log Koc:  5.636 

 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 = 1.315 (BCF = 20.68)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.23E+006  hours   (9.291E+004 days)
    Half-Life from Model Lake : 2.432E+007  hours   (1.014E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.00516         0.76         1000       
   Water     14.5            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.158           1.3e+004     0          
     Persistence Time: 2.14e+003 hr




                    

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