ChemSpider 2D Image | Benoxathian | C19H23NO4S

Benoxathian

  • Molecular FormulaC19H23NO4S
  • Average mass361.455 Da
  • Monoisotopic mass361.134766 Da
  • ChemSpider ID2235

More details:






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

1,4-Benzoxathiin-2-methanamine, N-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro- [ACD/Index Name]
92642-94-9 [RN]
Benoxathian [Wiki]
N-(2,3-Dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamin [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzoxathiin-2-ylméthyl)-2-(2,6-diméthoxyphénoxy)éthanamine [French] [ACD/IUPAC Name]
(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine
(2,3-Dihydro-benzo[1,4]oxathiin-2-ylmethyl)-[2-(2,6-dimethoxy-phenoxy)-ethyl]-amine
1,4-Benzoxathiin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-
2-(((2-(2,6-Dimethoxyphenoxy)ethyl)amino)methyl)-1,4-benzoxathian

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.6±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 9.82
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 50.90
ACD/KOC (pH 7.4): 441.31
Polar Surface Area: 74 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 306.1±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  112.5
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-014  atm-m3/mole
   Group Method:   2.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -11.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2569
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1924  (months      )
   Biowin4 (Primary Survey Model) :   3.6780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6898
   Biowin6 (MITI Non-Linear Model):   0.3481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8957
 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):  3.8E-005 Pa (2.85E-007 mm Hg)
  Log Koa (Koawin est  ): 15.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.6172 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.676 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.802 (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 = 1.716 (BCF = 51.98)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.992E+007  hours   (2.08E+006 days)
    Half-Life from Model Lake : 5.445E+008  hours   (2.269E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.000543        0.756        1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.359           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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