ChemSpider 2D Image | Koshland's Reagent 2 | C8H8BrNO3

Koshland's Reagent 2

  • Molecular FormulaC8H8BrNO3
  • Average mass246.058 Da
  • Monoisotopic mass244.968750 Da
  • ChemSpider ID69923

More details:

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

2-(Brommethyl)-1-methoxy-4-nitrobenzol [German] [ACD/IUPAC Name]
2-(Bromomethyl)-1-methoxy-4-nitrobenzene [ACD/IUPAC Name]
2-(Bromométhyl)-1-méthoxy-4-nitrobenzène [French] [ACD/IUPAC Name]
2-(Bromomethyl)-4-nitroanisole
2-(Bromomethyl)-4-nitrophenyl methyl ether
223-471-6 [EINECS]
2-Methoxy-5-nitrobenzyl bromide
3913-23-3 [RN]
Benzene, 2-(bromomethyl)-1-methoxy-4-nitro- [ACD/Index Name]
Koshland's Reagent 2
More...

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

1878596 [DBID]
MFCD00007329 [DBID]
163481_ALDRICH [DBID]
65135_FLUKA [DBID]
BRN 1878596 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 348.7±27.0 °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: 164.7±23.7 °C
Index of Refraction: 1.589
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.30
ACD/KOC (pH 5.5): 700.55
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.30
ACD/KOC (pH 7.4): 700.55
Polar Surface Area: 55 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 154.8±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000204  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  42.61
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.098 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -5.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4111
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0539
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7859
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 7.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  2.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8360 E-12 cm3/molecule-sec
      Half-Life =     3.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  433.9
      Log Koc:  2.637 

 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 = 1.442 (BCF = 27.7)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5742  hours   (239.2 days)
    Half-Life from Model Lake : 6.277E+004  hours   (2615 days)

 Removal In Wastewater Treatment:
    Total removal:               4.21  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.732           90.5         1000       
   Water     16.6            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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