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ChemSpider 2D Image | Dimethyl 2-bromo-5-nitroterephthalate | C10H8BrNO6

Dimethyl 2-bromo-5-nitroterephthalate

  • Molecular FormulaC10H8BrNO6
  • Average mass318.078 Da
  • Monoisotopic mass316.953491 Da
  • ChemSpider ID798498

More details:

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

1,4-Benzenedicarboxylic acid, 2-bromo-5-nitro-, dimethyl ester [ACD/Index Name]
2-Bromo-5-nitrotéréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-bromo-5-nitroterephthalate [ACD/IUPAC Name]
Dimethyl-2-brom-5-nitroterephthalat [German] [ACD/IUPAC Name]
2-Bromo-5-nitro-terephthalic acid dimethyl ester
312591-22-3 [RN]
c10h8brno6
dimethyl 2-bromo-5-nitrobenzene-1,4-dicarboxylate

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

ZINC00499362 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 387.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.2±26.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.90
    ACD/KOC (pH 5.5): 478.30
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.90
    ACD/KOC (pH 7.4): 478.30
    Polar Surface Area: 98 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 193.2±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  36.98
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  834.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-010  atm-m3/mole
   Group Method:   2.13E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5291
   Biowin2 (Non-Linear Model)     :   0.9216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4498
   Biowin6 (MITI Non-Linear Model):   0.0842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6157
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 10.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4461 E-12 cm3/molecule-sec
      Half-Life =    23.977 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.71
      Log Koc:  1.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.476E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.317  hours  
  Kb Half-Life at pH 7:       8.465  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.126 (BCF = 13.36)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.902E+006  hours   (2.043E+005 days)
    Half-Life from Model Lake : 5.348E+007  hours   (2.228E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00183         576          1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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