ChemSpider 2D Image | 7-Bromo-2,3-dihydro-N-methylthieno[3,4-b]-1,4-dioxin-5-methanamine | C8H10BrNO2S

7-Bromo-2,3-dihydro-N-methylthieno[3,4-b]-1,4-dioxin-5-methanamine

  • Molecular FormulaC8H10BrNO2S
  • Average mass264.139 Da
  • Monoisotopic mass262.961548 Da
  • ChemSpider ID17927680

More details:

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

1-(7-Brom-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N-methylmethanamin [German] [ACD/IUPAC Name]
1-(7-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N-methylmethanamine [ACD/IUPAC Name]
1-(7-Bromo-2,3-dihydrothiéno[3,4-b][1,4]dioxin-5-yl)-N-méthylméthanamine [French] [ACD/IUPAC Name]
7-Bromo-2,3-dihydro-N-methylthieno[3,4-b]-1,4-dioxin-5-methanamine
886851-54-3 [RN]
N-methyl-(7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methylamine
Thieno[3,4-b]-1,4-dioxin-5-methanamine, 7-bromo-2,3-dihydro-N-methyl- [ACD/Index Name]
[(7-bromo(2H,3H-thiopheno[4,3-e]1,4-dioxan-5-yl))methyl]methylamine
MFCD08690308 [MDL number]
N-Methyl-5-(aminomethyl)-7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 327.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 151.8±27.9 °C
Index of Refraction: 1.594
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.95
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 9.31
ACD/KOC (pH 7.4): 131.48
Polar Surface Area: 59 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 165.6±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000492 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):  2204
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4813.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.745E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -7.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9291
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5010
   Biowin6 (MITI Non-Linear Model):   0.2955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0425
 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):  0.0656 Pa (0.000492 mm Hg)
  Log Koa (Koawin est  ): 10.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-005 
       Octanol/air (Koa) model:  0.00261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.1207 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.4
      Log Koc:  2.452 

 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 = 1.067 (BCF = 11.67)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.119E+006  hours   (8.83E+004 days)
    Half-Life from Model Lake : 2.312E+007  hours   (9.633E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.00382         2.62         1000       
   Water     18.6            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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