ChemSpider 2D Image | 2-Chloro-4-nitroanisole | C7H6ClNO3

2-Chloro-4-nitroanisole

  • Molecular FormulaC7H6ClNO3
  • Average mass187.580 Da
  • Monoisotopic mass187.003616 Da
  • ChemSpider ID19777

More details:

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

225-547-4 [EINECS]
2-Chlor-1-methoxy-4-nitrobenzol [German] [ACD/IUPAC Name]
2-Chloro-1-methoxy-4-nitrobenzene [ACD/IUPAC Name]
2-Chloro-1-méthoxy-4-nitrobenzène [French] [ACD/IUPAC Name]
2-Chloro-4-nitroanisole
2-Chloro-4-nitrophenyl methyl ether
4920-79-0 [RN]
Benzene, 2-chloro-1-methoxy-4-nitro- [ACD/Index Name]
[4920-79-0] [RN]
28645-51-4 [RN]
More...

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

MFCD00060681 [DBID]
BRN 2209429 [DBID]
CCRIS 4693 [DBID]
NSC94734 [DBID]
ZINC00162396 [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: 286.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 127.1±21.8 °C
Index of Refraction: 1.560
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.54
ACD/KOC (pH 5.5): 617.20
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.54
ACD/KOC (pH 7.4): 617.20
Polar Surface Area: 55 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 137.2±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0032  (Modified Grain method)
    Subcooled liquid VP: 0.00841 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):  140.5
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-007  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.621E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -4.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3027
   Biowin2 (Non-Linear Model)     :   0.1267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1930
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0319
 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):  1.12 Pa (0.00841 mm Hg)
  Log Koa (Koawin est  ): 6.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  2.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.66E-005 
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.000179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6143 E-12 cm3/molecule-sec
      Half-Life =     6.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.6
      Log Koc:  2.351 

 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 = 1.253 (BCF = 17.9)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.43  hours   (1.143 days)
    Half-Life from Model Lake :      414.1  hours   (17.25 days)

 Removal In Wastewater Treatment:
    Total removal:               4.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  percent
    Total to Air:                1.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.14            159          1000       
   Water     21.4            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 893 hr

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