5-Bromoanthranilic Acid C7H6BrNO2 structure

C7H6BrNO2 structure
Molecular Formula C7H6BrNO2
Average mass 216.032 Da
Density 1.8±0.1 g/cm3
Boiling Point 342.4±32.0 °C at 760 mmHg
Flash Point 160.9±25.1 °C
Molar Refractivity 45.1±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 67.9±3.0 dyne/cm
Molar Volume 120.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-02707]
    • Safety:

      20/21/22 Novochemy
      [NC-02707]
      20/21/36/37/39 Novochemy
      [NC-02707]
      22-36/37/38 Alfa Aesar A11915
      26-36 Alfa Aesar A11915
      26-36/37-60 Alfa Aesar A11915
      36/37/38 Alfa Aesar A11915
      GHS07 Biosynth A-5100
      GHS07; GHS09 Novochemy
      [NC-02707]
      H302; H312; H315; H319; H332; H335 Biosynth A-5100
      H302-H315-H319-H335 Alfa Aesar A11915
      H304; H332 Novochemy
      [NC-02707]
      IRRITANT Matrix Scientific 024631
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-02707]
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth A-5100
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11915
      R22 Novochemy
      [NC-02707]
      Toxic/Harmful SynQuest 4657-9-X2, 68562
      Toxic/Irritant/Light Sensitive SynQuest 4657-9-X2
      Warning Alfa Aesar A11915
      Warning Biosynth A-5100
      Warning Novochemy
      [NC-02707]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11915
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11915
      Xn Abblis Chemicals AB1007151
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point: 342.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 160.9±25.1 °C
Index of Refraction: 1.672
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.73
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 120.4±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) = 2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 342.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 119.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.7E-006 (Modified Grain method)
 MP (exp database): 219.5 deg C
 Subcooled liquid VP: 0.000203 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): 430.8
 log Kow used: 2.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 731.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E-011 atm-m3/mole
 Group Method: 7.73E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.122E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.25 (KowWin est)
 Log Kaw used: -9.204 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.454
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4775
 Biowin2 (Non-Linear Model) : 0.2277
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5387 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2819 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4801
 Biowin6 (MITI Non-Linear Model): 0.3475
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5376
 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): 0.0271 Pa (0.000203 mm Hg)
 Log Koa (Koawin est ): 11.454
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000111 
 Octanol/air (Koa) model: 0.0698 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00399 
 Mackay model : 0.00879 
 Octanol/air (Koa) model: 0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.9440 E-12 cm3/molecule-sec
 Half-Life = 0.896 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.746 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.25 (estimated)

 Volatilization from Water:
 Henry LC: 7.73E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.113E+008 hours (4.639E+006 days)
 Half-Life from Model Lake : 1.214E+009 hours (5.06E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.55 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.46 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 7.26e-005 21.5 1000 
 Water 19 900 1000 
 Soil 80.9 1.8e+003 1000 
 Sediment 0.103 8.1e+003 0 
 Persistence Time: 1.54e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out