ChemSpider 2D Image | 2-Bromo-1,4-dimethoxy-3-methylnaphthalene | C13H13BrO2

2-Bromo-1,4-dimethoxy-3-methylnaphthalene

  • Molecular FormulaC13H13BrO2
  • Average mass281.145 Da
  • Monoisotopic mass280.009888 Da
  • ChemSpider ID257871

More details:

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

2-Brom-1,4-dimethoxy-3-methylnaphthalin [German] [ACD/IUPAC Name]
2-Bromo-1,4-diméthoxy-3-méthylnaphtalène [French] [ACD/IUPAC Name]
2-Bromo-1,4-dimethoxy-3-methylnaphthalene [ACD/IUPAC Name]
Naphthalene, 2-bromo-1,4-dimethoxy-3-methyl- [ACD/Index Name]
2-Bromo-1,4-dimethoxy-3-methyl-naphthalene
2-Bromo-3-methyl-1,4-dimethoxynaphthalene
53772-33-1 [RN]
5399-30-4 [RN]
MFCD12828652
Naphthalene,2-bromo-1,4-dimethoxy-3-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC157901 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 371.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 166.5±22.0 °C
    Index of Refraction: 1.602
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1272.91
    ACD/KOC (pH 5.5): 5807.83
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1272.91
    ACD/KOC (pH 7.4): 5807.83
    Polar Surface Area: 18 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 204.0±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000155 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):  1.337
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-007  atm-m3/mole
   Group Method:   1.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.143E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -4.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5081
   Biowin6 (MITI Non-Linear Model):   0.3505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2795
 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):  0.0207 Pa (0.000155 mm Hg)
  Log Koa (Koawin est  ): 9.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  0.000438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00522 
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.0338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.3743 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2707
      Log Koc:  3.433 

 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 = 2.971 (BCF = 936.3)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.72  hours
    Half-Life from Model Lake :      257.5  hours   (10.73 days)

 Removal In Wastewater Treatment:
    Total removal:              69.85  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.79  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0839          1.62         1000       
   Water     10.8            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  14.9            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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