Ethyl 4-bromo-1H-indole-2-carboxylate C11H10BrNO2 structure

C11H10BrNO2 structure
Molecular Formula C11H10BrNO2
Average mass 268.107 Da
Density 1.6±0.1 g/cm3
Boiling Point 394.7±22.0 °C at 760 mmHg
Flash Point 192.5±22.3 °C
Molar Refractivity 62.6±0.3 cm3
Polarizability 24.8±0.5 10-24cm3
Surface Tension 53.2±3.0 dyne/cm
Molar Volume 172.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-00082]
    • Safety:

      20/21/22 Novochemy
      [NC-00082]
      20/21/36/37/39 Novochemy
      [NC-00082]
      GHS07; GHS09 Novochemy
      [NC-00082]
      H304; H332 Novochemy
      [NC-00082]
      Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon SynQuest 4H23-9-07
      IRRITANT Matrix Scientific 073258
      P332+P313; P305+P351+P338 Novochemy
      [NC-00082]
      Warning Novochemy
      [NC-00082]
      Xn Novochemy
      [NC-00082]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 394.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.5±22.3 °C
Index of Refraction: 1.646
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 334.52
ACD/KOC (pH 5.5): 2231.45
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 334.52
ACD/KOC (pH 7.4): 2231.45
Polar Surface Area: 42 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 172.5±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) = 3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 360.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 123.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.63E-006 (Modified Grain method)
 Subcooled liquid VP: 7.24E-005 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): 30.13
 log Kow used: 3.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 94.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.02E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.934E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.27 (KowWin est)
 Log Kaw used: -6.908 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.178
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6837
 Biowin2 (Non-Linear Model) : 0.8325
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6109 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5364 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5077
 Biowin6 (MITI Non-Linear Model): 0.4166
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5726
 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): 0.00965 Pa (7.24E-005 mm Hg)
 Log Koa (Koawin est ): 10.178
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000311 
 Octanol/air (Koa) model: 0.0037 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0111 
 Mackay model : 0.0243 
 Octanol/air (Koa) model: 0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.3428 E-12 cm3/molecule-sec
 Half-Life = 0.553 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.636 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1423
 Log Koc: 3.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
 Kb Half-Life at pH 8: 212.462 days 
 Kb Half-Life at pH 7: 5.817 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.819 (BCF = 65.88)
 log Kow used: 3.27 (estimated)

 Volatilization from Water:
 Henry LC: 3.02E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.174E+005 hours (1.323E+004 days)
 Half-Life from Model Lake : 3.463E+006 hours (1.443E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 8.76 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.62 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 0.0219 13.3 1000 
 Water 12.3 900 1000 
 Soil 87.1 1.8e+003 1000 
 Sediment 0.52 8.1e+003 0 
 Persistence Time: 1.76e+003 hr




 

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