ChemSpider 2D Image | Brocresine | C7H8BrNO2

Brocresine

  • Molecular FormulaC7H8BrNO2
  • Average mass218.048 Da
  • Monoisotopic mass216.973831 Da
  • ChemSpider ID10678

More details:

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

11F6O06WN0
5-[(Aminooxy)methyl]-2-bromophenol [ACD/IUPAC Name]
5-[(Aminooxy)méthyl]-2-bromophénol [French] [ACD/IUPAC Name]
5-[(Aminooxy)methyl]-2-bromphenol [German] [ACD/IUPAC Name]
555-65-7 [RN]
a-(Aminooxy)-6-bromo-m-cresol
Brocresin
Brocresine [USAN]
m-Cresol, α-(aminooxy)-6-bromo-
Phenol, 5-((aminooxy)methyl)-2-bromo-
More...

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

2336 [DBID]
BRN 1945736 [DBID]
CL 54998 [DBID]
D03158 [DBID]
NSD 1055 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 347.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 163.9±25.1 °C
Index of Refraction: 1.624
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.27
ACD/KOC (pH 5.5): 170.07
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.49
ACD/KOC (pH 7.4): 155.89
Polar Surface Area: 55 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 130.4±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000113  (Modified Grain method)
    Subcooled liquid VP: 0.000602 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):  4604
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2764e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.042E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -9.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6492
   Biowin2 (Non-Linear Model)     :   0.2980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2634
   Biowin6 (MITI Non-Linear Model):   0.1761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6232
 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):  0.0803 Pa (0.000602 mm Hg)
  Log Koa (Koawin est  ): 11.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.0416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0437 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 0.620 (BCF = 4.169)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+008  hours   (4.861E+006 days)
    Half-Life from Model Lake : 1.273E+009  hours   (5.303E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       7.92e-005       5.7          1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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