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Search term: 6940-53-0 (Found by approved synonym)
ChemSpider 2D Image | 2,5-dimethoxy-4-nitrochlorobenzene | C8H8ClNO4

2,5-dimethoxy-4-nitrochlorobenzene

  • Molecular FormulaC8H8ClNO4
  • Average mass217.606 Da
  • Monoisotopic mass217.014191 Da
  • ChemSpider ID73410

More details:

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

1-Chlor-2,5-dimethoxy-4-nitrobenzol [German] [ACD/IUPAC Name]
1-Chloro-2,5-dimethoxy-4-nitrobenzene [ACD/IUPAC Name]
1-Chloro-2,5-diméthoxy-4-nitrobenzène [French] [ACD/IUPAC Name]
2,5-dimethoxy-4-nitrochlorobenzene
4-Chloro-2,5-dimethoxynitrobenzene
6940-53-0 [RN]
Benzene, 1-chloro-2,5-dimethoxy-4-nitro- [ACD/Index Name]
[6940-53-0] [RN]
1-Chloro-2, 5-dimethoxy-4-nitrobenzene
1-Chloro-2,5-dimethoxy-4-nitro-benzene
More...

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

MFCD00024577 [DBID]
NSC 60143 [DBID]
NSC60143 [DBID]
ZINC00122471 [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: 345.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 162.9±26.5 °C
Index of Refraction: 1.546
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.26
ACD/KOC (pH 5.5): 638.69
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.26
ACD/KOC (pH 7.4): 638.69
Polar Surface Area: 64 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 161.2±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000339  (Modified Grain method)
    Subcooled liquid VP: 0.00161 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):  84.05
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-008  atm-m3/mole
   Group Method:   2.50E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -5.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4203
   Biowin2 (Non-Linear Model)     :   0.4728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2259  (months      )
   Biowin4 (Primary Survey Model) :   3.4143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2911
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2258
 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):  0.215 Pa (0.00161 mm Hg)
  Log Koa (Koawin est  ): 8.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  4.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000505 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.00362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2946 E-12 cm3/molecule-sec
      Half-Life =     3.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.2
      Log Koc:  2.213 

 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 = 1.315 (BCF = 20.66)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      36.05  hours   (1.502 days)
    Half-Life from Model Lake :        517  hours   (21.54 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.35  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.71            77.9         1000       
   Water     18.4            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  0.199           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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