ChemSpider 2D Image | 3-Bromo-4-methoxybenzonitrile | C8H6BrNO

3-Bromo-4-methoxybenzonitrile

  • Molecular FormulaC8H6BrNO
  • Average mass212.043 Da
  • Monoisotopic mass210.963272 Da
  • ChemSpider ID643189

More details:

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

117572-79-9 [RN]
3-Brom-4-methoxybenzonitril [German] [ACD/IUPAC Name]
3-Bromo-4-methoxybenzonitrile [ACD/IUPAC Name]
3-Bromo-4-méthoxybenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-bromo-4-methoxy- [ACD/Index Name]
MFCD00143097 [MDL number]
[117572-79-9] [RN]
2-Bromo-4-cyanoanisole
2-Bromo-4-cyanoanisole, 3-Bromo-p-anisonitrile
2-Bromo-4-cyanoanisole; 3-Bromo-p-anisonitrile
More...

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

385492_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge4_001971 [DBID]
ZINC00155332 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar A16698
      6.1 Alfa Aesar A16698
      9-26-36/37 Alfa Aesar A16698
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A16698
      H302-H312-H332-H315-H319-H335 Alfa Aesar A16698
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16698
      Warning Alfa Aesar A16698

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

Density: 1.6±0.1 g/cm3
Boiling Point: 282.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 124.9±21.8 °C
Index of Refraction: 1.584
Molar Refractivity: 45.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.72
ACD/KOC (pH 5.5): 665.55
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.72
ACD/KOC (pH 7.4): 665.55
Polar Surface Area: 33 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 135.6±5.0 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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00271  (Modified Grain method)
    Subcooled liquid VP: 0.00671 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):  147.7
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.762 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.119E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9752
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5400
   Biowin6 (MITI Non-Linear Model):   0.4608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.895 Pa (0.00671 mm Hg)
  Log Koa (Koawin est  ): 6.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-006 
       Octanol/air (Koa) model:  1.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  0.000126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9179 E-12 cm3/molecule-sec
      Half-Life =     5.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.5
      Log Koc:  2.063 

 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 = 1.233 (BCF = 17.12)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      57.95  hours   (2.414 days)
    Half-Life from Model Lake :      754.3  hours   (31.43 days)

 Removal In Wastewater Treatment:
    Total removal:               3.93  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.00  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.63            134          1000       
   Water     22.3            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.186           8.1e+003     0          
     Persistence Time: 923 hr

Click to predict properties on the Chemicalize site


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