Found 1 result

Search term: DRQWUAAWZFIVTF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-Amino-5-bromophenol | C6H6BrNO

2-Amino-5-bromophenol

  • Molecular FormulaC6H6BrNO
  • Average mass188.022 Da
  • Monoisotopic mass186.963272 Da
  • ChemSpider ID11606741

More details:

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

2-Amino-5-brombenzolol
2-Amino-5-bromophenol [ACD/IUPAC Name]
2-Amino-5-bromophénol [French] [ACD/IUPAC Name]
2-Amino-5-bromphenol [German] [ACD/IUPAC Name]
38191-34-3 [RN]
MFCD03095028 [MDL number]
Phenol, 2-amino-5-bromo- [ACD/Index Name]
[38191-34-3] [RN]
[40925-68-6] [RN]
112970-44-2 [RN]
More...

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

CCRIS 4693 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 265.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 114.1±23.2 °C
Index of Refraction: 1.677
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 15.88
ACD/KOC (pH 5.5): 248.97
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.85
ACD/KOC (pH 7.4): 248.52
Polar Surface Area: 46 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 106.3±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000392  (Modified Grain method)
    Subcooled liquid VP: 0.00146 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):  2707
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-011  atm-m3/mole
   Group Method:   1.12E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.583E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -8.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4298
   Biowin2 (Non-Linear Model)     :   0.0881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2507
   Biowin6 (MITI Non-Linear Model):   0.1446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3527
 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):  0.195 Pa (0.00146 mm Hg)
  Log Koa (Koawin est  ): 9.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  0.00235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000556 
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5116 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.444 (BCF = 2.78)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.168E+006  hours   (2.987E+005 days)
    Half-Life from Model Lake :  7.82E+007  hours   (3.258E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00129         7.44         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement