ChemSpider 2D Image | 4-Chloro-4'-Nitrodiphenyl Ether | C12H8ClNO3

4-Chloro-4'-Nitrodiphenyl Ether

  • Molecular FormulaC12H8ClNO3
  • Average mass249.650 Da
  • Monoisotopic mass249.019272 Da
  • ChemSpider ID15009

More details:

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

1-(4-chlorophenoxy)-4-nitrobenzene
1836-74-4 [RN]
1-Chlor-4-(4-nitrophenoxy)benzol [German] [ACD/IUPAC Name]
1-Chloro-4-(4-nitrophenoxy)benzene [ACD/IUPAC Name]
1-Chloro-4-(4-nitrophénoxy)benzène [French] [ACD/IUPAC Name]
217-405-5 [EINECS]
4-Chloro-4'-Nitrodiphenyl Ether
4-Chlorophenyl 4-nitrophenyl ether
Benzene, 1-chloro-4- (4-nitrophenoxy)-
Benzene, 1-chloro-4-(4-nitrophenoxy)- [ACD/Index Name]
More...

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

BRN 1914057 [DBID]
CCRIS 4693 [DBID]
Maybridge1_004927 [DBID]
NSC 12989 [DBID]
NSC12989 [DBID]
ZINC00170244 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2019 (estimated with error: 89) NIST Spectra mainlib_262437

    • Retention Index (Normal Alkane):

      2053.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 180 C; End T: 260 C; End time: 1 min; Start time: 0.5 min; CAS no: 1836744; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of compounds of environmental concern: II. Diphenyl ethers, J. Hi. Res. Chromatogr., 15, 1992, 160-164.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 350.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 165.5±20.9 °C
Index of Refraction: 1.615
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1484.67
ACD/KOC (pH 5.5): 6484.11
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1484.67
ACD/KOC (pH 7.4): 6484.11
Polar Surface Area: 55 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 183.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-006  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  1.358
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-007  atm-m3/mole
   Group Method:   1.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -4.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2731
   Biowin2 (Non-Linear Model)     :   0.0567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2132  (months      )
   Biowin4 (Primary Survey Model) :   3.2909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0490
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3657
 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):  0.0119 Pa (8.96E-005 mm Hg)
  Log Koa (Koawin est  ): 9.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  0.000565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00899 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.0432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5541 E-12 cm3/molecule-sec
      Half-Life =     6.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    82.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4798
      Log Koc:  3.681 

 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 = 2.774 (BCF = 594.1)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      466.5  hours   (19.44 days)
    Half-Life from Model Lake :       5221  hours   (217.6 days)

 Removal In Wastewater Treatment:
    Total removal:              56.58  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.01  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       1.05            165          1000       
   Water     11.2            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  11.3            1.3e+004     0          
     Persistence Time: 1.97e+003 hr

Click to predict properties on the Chemicalize site


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