Found 1 result

Search term: 135-12-6 (Found by approved synonym)
ChemSpider 2D Image | 4,4'-Dichloro-2-nitrodiphenyl ether | C12H7Cl2NO3

4,4'-Dichloro-2-nitrodiphenyl ether

  • Molecular FormulaC12H7Cl2NO3
  • Average mass284.095 Da
  • Monoisotopic mass282.980286 Da
  • ChemSpider ID8337

More details:

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

135-12-6 [RN]
2- Nitro-4,4`-dichloro-diphenyl ether
205-176-4 [EINECS]
4,4'-Dichloro-2-nitrodiphenyl ether
4-Chlor-1-(4-chlorphenoxy)-2-nitrobenzol [German] [ACD/IUPAC Name]
4-Chloro-1-(4-chlorophenoxy)-2-nitrobenzene [ACD/IUPAC Name]
4-Chloro-1-(4-chlorophénoxy)-2-nitrobenzène [French] [ACD/IUPAC Name]
4-Chloro-2-nitrophenyl 4-chlorophenyl ether
4-Chlorophenyl 4-chloro-2-nitrophenyl ether
Benzene, 4-chloro-1- (4-chlorophenoxy)-2-nitro-
More...

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

394Q7R913H [DBID]
BRN 3361061 [DBID]
CCRIS 4693 [DBID]
HSDB 5478 [DBID]
NSC 12988 [DBID]
NSC12988 [DBID]
UNII:394Q7R913H [DBID]
UNII-394Q7R913H [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 363.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 173.3±25.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 69.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4084.01
    ACD/KOC (pH 5.5): 13378.56
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4084.01
    ACD/KOC (pH 7.4): 13378.56
    Polar Surface Area: 55 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 195.8±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-006  (Modified Grain method)
    Subcooled liquid VP: 3.2E-005 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):  1.274
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-007  atm-m3/mole
   Group Method:   1.69E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.778E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -4.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0743
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9304  (months      )
   Biowin4 (Primary Survey Model) :   3.0759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0555
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6725
 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):  0.00427 Pa (3.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  0.000492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  0.0379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0265 E-12 cm3/molecule-sec
      Half-Life =    10.420 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.039 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7932
      Log Koc:  3.899 

 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 = 2.624 (BCF = 420.4)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      585.7  hours   (24.4 days)
    Half-Life from Model Lake :       6530  hours   (272.1 days)

 Removal In Wastewater Treatment:
    Total removal:              46.38  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.89  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             250          1000       
   Water     11.5            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  7.47            1.3e+004     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement