ChemSpider 2D Image | 2,5-Diethoxy-4-Chloronitrobenzene | C10H12ClNO4

2,5-Diethoxy-4-Chloronitrobenzene

  • Molecular FormulaC10H12ClNO4
  • Average mass245.660 Da
  • Monoisotopic mass245.045486 Da
  • ChemSpider ID60041

More details:

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

1-Chlor-2,5-diethoxy-4-nitrobenzol [German] [ACD/IUPAC Name]
1-CHLORO-2,5-DIETHOXY-4-NITROBENZENE [ACD/IUPAC Name]
1-Chloro-2,5-diéthoxy-4-nitrobenzène [French] [ACD/IUPAC Name]
2,5-Diethoxy-4-Chloronitrobenzene
2,5-diethoxy-4-nitrochlorobenzene
202-067-3 [EINECS]
4-CHLORO-2,5-DIETHOXYNITROBENZENE
5-Chloro-2-nitro-p-diethoxybenzene
91-43-0 [RN]
Benzene, 1-chloro-2,5-diethoxy-4-nitro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00024578 [DBID]
S410LLV7AF [DBID]
NSC 60284 [DBID]
NSC60284 [DBID]
UNII:S410LLV7AF [DBID]
ZINC00158152 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 368.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 176.6±26.5 °C
    Index of Refraction: 1.533
    Molar Refractivity: 60.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 186.26
    ACD/KOC (pH 5.5): 1467.46
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 186.26
    ACD/KOC (pH 7.4): 1467.46
    Polar Surface Area: 64 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 194.2±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000376 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):  8.594
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-008  atm-m3/mole
   Group Method:   4.55E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -5.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4070
   Biowin2 (Non-Linear Model)     :   0.3758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1639  (months      )
   Biowin4 (Primary Survey Model) :   3.3738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3064
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2778
 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):  0.0501 Pa (0.000376 mm Hg)
  Log Koa (Koawin est  ): 9.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-005 
       Octanol/air (Koa) model:  0.000246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00476 
       Octanol/air (Koa) model:  0.0193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9822 E-12 cm3/molecule-sec
      Half-Life =     0.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  555.1
      Log Koc:  2.744 

 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 = 2.071 (BCF = 117.9)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.77  hours
    Half-Life from Model Lake :      368.9  hours   (15.37 days)

 Removal In Wastewater Treatment:
    Total removal:              17.38  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.14  percent
    Total to Air:                2.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.557           18.4         1000       
   Water     12              1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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