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Search term: MF = 'C_{13}H_{13}BrO_{3}'
ChemSpider 2D Image | 2-Bromo-1,4,5-trimethoxynaphthalene | C13H13BrO3

2-Bromo-1,4,5-trimethoxynaphthalene

  • Molecular FormulaC13H13BrO3
  • Average mass297.145 Da
  • Monoisotopic mass296.004791 Da
  • ChemSpider ID9198041

More details:

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

2-Brom-1,4,5-trimethoxynaphthalin [German] [ACD/IUPAC Name]
2-Bromo-1,4,5-triméthoxynaphtalène [French] [ACD/IUPAC Name]
2-Bromo-1,4,5-trimethoxynaphthalene [ACD/IUPAC Name]
Naphthalene, 2-bromo-1,4,5-trimethoxy- [ACD/Index Name]
107941-22-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 394.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 162.5±25.0 °C
Index of Refraction: 1.594
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.26
ACD/KOC (pH 5.5): 2104.61
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.26
ACD/KOC (pH 7.4): 2104.61
Polar Surface Area: 28 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 211.7±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-006  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  2.704
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-008  atm-m3/mole
   Group Method:   8.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8915
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2321  (months      )
   Biowin4 (Primary Survey Model) :   3.4969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6147
   Biowin6 (MITI Non-Linear Model):   0.4891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7497
 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):  0.0107 Pa (8.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.00276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.01 
       Mackay model           :  0.0219 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4888 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5124
      Log Koc:  3.710 

 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 = 2.612 (BCF = 409.6)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.93  hours
    Half-Life from Model Lake :      296.5  hours   (12.36 days)

 Removal In Wastewater Treatment:
    Total removal:              46.88  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    44.24  percent
    Total to Air:                2.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.048           1.27         1000       
   Water     9.62            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  5.94            1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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