ChemSpider 2D Image | MFT | C10H14BrNO2

MFT

  • Molecular FormulaC10H14BrNO2
  • Average mass260.128 Da
  • Monoisotopic mass259.020782 Da
  • ChemSpider ID88978

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2-(4-Brom-2,5-dimethoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Bromo-2,5-dimethoxyphenyl)ethanamine [ACD/IUPAC Name]
2-(4-Bromo-2,5-diméthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
2-(4-bromo-2,5-dimethoxyphenyl)ethylamine
2C-B
4-Bromo-2,5-dimethoxybenzeneethanamine
a-Desmethyl DOB
Benzeneethanamine, 4-bromo-2,5-dimethoxy- [ACD/Index Name]
MFT
Nexus
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DEA No. 7392 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 332.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.1±26.5 °C
Index of Refraction: 1.548
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.71
Polar Surface Area: 44 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 190.1±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00016  (Modified Grain method)
    Subcooled liquid VP: 0.000828 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):  1926
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  816.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.843E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9857
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5397
   Biowin6 (MITI Non-Linear Model):   0.3689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9236
 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):  0.11 Pa (0.000828 mm Hg)
  Log Koa (Koawin est  ): 9.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-005 
       Octanol/air (Koa) model:  0.0013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000981 
       Mackay model           :  0.00217 
       Octanol/air (Koa) model:  0.0944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7580 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.6
      Log Koc:  2.788 

 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 = 1.140 (BCF = 13.8)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.893E+004  hours   (788.6 days)
    Half-Life from Model Lake : 2.066E+005  hours   (8608 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.161           5.27         1000       
   Water     21.7            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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