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Search term: 25245-34-5 (Found by approved synonym)
ChemSpider 2D Image | 1-Bromo-2,5-dimethoxybenzene | C8H9BrO2

1-Bromo-2,5-dimethoxybenzene

  • Molecular FormulaC8H9BrO2
  • Average mass217.060 Da
  • Monoisotopic mass215.978592 Da
  • ChemSpider ID82489

More details:

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

1-Bromo-2,5-dimethoxybenzene
246-756-7 [EINECS]
25245-34-5 [RN]
2-Brom-1,4-dimethoxybenzol [German] [ACD/IUPAC Name]
2-Bromo-1,4-dimethoxybenzene [ACD/IUPAC Name]
2-Bromo-1,4-diméthoxybenzène [French] [ACD/IUPAC Name]
Benzene, 2-bromo-1,4-dimethoxy- [ACD/Index Name]
[25245-34-5] [RN]
1-​bromo-​2,​5-​dimethoxybenzene
1-???bromo-???2,???5-???dimethoxybenzene
More...

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

MFCD00008355 [DBID]
252743_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC159052 [DBID]
ZINC00056597 [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: 269.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 106.0±17.3 °C
Index of Refraction: 1.528
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.67
ACD/KOC (pH 5.5): 820.47
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.67
ACD/KOC (pH 7.4): 820.47
Polar Surface Area: 18 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 153.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0252  (Modified Grain method)
    Subcooled liquid VP: 0.0385 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):  89.56
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-006  atm-m3/mole
   Group Method:   1.47E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.036E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -3.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7977
   Biowin2 (Non-Linear Model)     :   0.9396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6491
   Biowin6 (MITI Non-Linear Model):   0.6913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7467
 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):  5.13 Pa (0.0385 mm Hg)
  Log Koa (Koawin est  ): 6.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-007 
       Octanol/air (Koa) model:  8.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.68E-005 
       Octanol/air (Koa) model:  7.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3687 E-12 cm3/molecule-sec
      Half-Life =     0.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.6
      Log Koc:  2.142 

 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 = 1.644 (BCF = 44.11)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.09  hours
    Half-Life from Model Lake :      146.3  hours   (6.097 days)

 Removal In Wastewater Treatment:
    Total removal:              40.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     4.73  percent
    Total to Air:               35.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.38            19.2         1000       
   Water     19.2            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.478           8.1e+003     0          
     Persistence Time: 456 hr

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