ChemSpider 2D Image | 1,1-Bis(4-chlorophenyl)-2-nitropropane | C15H13Cl2NO2

1,1-Bis(4-chlorophenyl)-2-nitropropane

  • Molecular FormulaC15H13Cl2NO2
  • Average mass310.175 Da
  • Monoisotopic mass309.032349 Da
  • ChemSpider ID8029

More details:

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

1,1'-(2-Nitro-1,1-propandiyl)bis(4-chlorbenzol)
1,1'-(2-Nitro-1,1-propandiyl)bis(4-chlorbenzol) [German] [ACD/IUPAC Name]
1,1'-(2-Nitro-1,1-propanediyl)bis(4-chlorobenzene) [ACD/IUPAC Name]
1,1'-(2-Nitro-1,1-propanediyl)bis(4-chlorobenzène)
1,1'-(2-Nitro-1,1-propanediyl)bis(4-chlorobenzène) [French] [ACD/IUPAC Name]
1,1'-(2-Nitropropane-1,1-diyl)bis(4-chlorobenzene)
1,1'-(2-Nitropropylidene)bis[4-chlorobenzene]
1,1-Bis(4-chlorophenyl)-2-nitropropane
117-27-1 [RN]
Benzene, 1,1'-(2-nitropropylidene)bis[4-chloro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4C95248UY0 [DBID]
ENT 22784 [DBID]
UNII:4C95248UY0 [DBID]
AI3-22784 [DBID]
BRN 1992528 [DBID]
ENT 22,784 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2279 (estimated with error: 89) NIST Spectra mainlib_55742
      2250 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 117271; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2259.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 117271; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2250 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 117271; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 433.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.8±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4172.52
ACD/KOC (pH 5.5): 13523.59
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 1859.16
ACD/KOC (pH 7.4): 6025.74
Polar Surface Area: 46 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 239.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-006  (Modified Grain method)
    BP  (exp database):  180 @ 0.16 mm Hg deg C
    Subcooled liquid VP: 1.97E-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):  0.2402
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.175E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -4.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2897
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0257  (months      )
   Biowin4 (Primary Survey Model) :   3.0010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1926
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0587
 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):  0.00263 Pa (1.97E-005 mm Hg)
  Log Koa (Koawin est  ): 9.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.00221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0396 
       Mackay model           :  0.0837 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7218 E-12 cm3/molecule-sec
      Half-Life =     2.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.086E+005
      Log Koc:  5.036 

 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 = 3.140 (BCF = 1381)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3878  hours   (161.6 days)
    Half-Life from Model Lake : 4.246E+004  hours   (1769 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.403           69           1000       
   Water     7.76            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  23.2            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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