1-bromomethyl-4-methoxybenzene C8H9BrO structure – Flashcards

Flashcard maker : Adam Howard

C8H9BrO structure
Molecular Formula C8H9BrO
Average mass 201.061 Da
Density 1.4±0.1 g/cm3
Boiling Point 241.6±15.0 °C at 760 mmHg
Flash Point 95.6±21.5 °C
Molar Refractivity 45.6±0.3 cm3
Polarizability 18.1±0.5 10-24cm3
Surface Tension 37.2±3.0 dyne/cm
Molar Volume 142.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      12.5-13 °C Acemol AMBZ0162
    • Experimental Boiling Point:

      145-147 °C / 30 Torr (271.302-273.8508 °C / 760 mmHg)
      Acemol AMBZ0162
      91 °C / 1 mmHg (315.1181 °C / 760 mmHg)
      SynQuest 59309, 2707-9-X1
      241.6 °C Biosynth J-503512
    • Experimental Gravity:

      1.395 g/mL Acemol AMBZ0162
      1.395 g/mL SynQuest 2707-9-X1
      95.6 g/mL Biosynth J-503512
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      Corrosive/Moisture Sensitive/Keep Cold/Store under Argon SynQuest 2707-9-X1
      Corrosive/Moisture Sensitive/Keep Cold/Store under Argon/Lachrymator/Flammable SynQuest 2707-9-X1, 59309
      GHS07; GHS09 Novochemy
      H304; H332 Novochemy
      P309+P311; P211; P242 Novochemy
      R22 Novochemy
      R35,R41 SynQuest 2707-9-X1, 59309
      S13,S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 2707-9-X1, 59309
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1279 (estimated with error: 89) NIST Spectra mainlib_210706

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

Density: 1.4±0.1 g/cm3
Boiling Point: 241.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 95.6±21.5 °C
Index of Refraction: 1.551
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.89
ACD/KOC (pH 5.5): 793.39
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.89
ACD/KOC (pH 7.4): 793.39
Polar Surface Area: 9 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 142.9±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) = 2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0572 (Modified Grain method)
 Subcooled liquid VP: 0.0579 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): 127
 log Kow used: 2.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 79.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.05E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.192E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.96 (KowWin est)
 Log Kaw used: -2.781 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.741
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7376
 Biowin2 (Non-Linear Model) : 0.1149
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7257 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6702 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3835
 Biowin6 (MITI Non-Linear Model): 0.1056
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9046
 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): 7.72 Pa (0.0579 mm Hg)
 Log Koa (Koawin est ): 5.741
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.89E-007 
 Octanol/air (Koa) model: 1.35E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.4E-005 
 Mackay model : 3.11E-005 
 Octanol/air (Koa) model: 1.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.0522 E-12 cm3/molecule-sec
 Half-Life = 0.711 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.527 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.26E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 368.6
 Log Koc: 2.567 

 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 = 1.583 (BCF = 38.27)
 log Kow used: 2.96 (estimated)

 Volatilization from Water:
 Henry LC: 4.05E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 21.95 hours
 Half-Life from Model Lake : 358.3 hours (14.93 days)

 Removal In Wastewater Treatment:
 Total removal: 7.36 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.18 percent
 Total to Air: 2.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.848 17.1 1000 
 Water 17.7 900 1000 
 Soil 81 1.8e+003 1000 
 Sediment 0.37 8.1e+003 0 
 Persistence Time: 947 hr


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