ChemSpider 2D Image | CDNT | C7H2ClF3N2O4

CDNT

  • Molecular FormulaC7H2ClF3N2O4
  • Average mass270.550 Da
  • Monoisotopic mass269.965515 Da
  • ChemSpider ID9426

More details:






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

1,3-dinitro-2-chloro-5-trifluoromethylbenzene
206-889-3 [EINECS]
2-Chlor-1,3-dinitro-5-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
2-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene [ACD/IUPAC Name]
2-Chloro-1,3-dinitro-5-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
3,5-Dinitro-4-chlorobenzotrifluoride
3,5-dinitro-4-chloro-α,α,α-trifluorotoluene
393-75-9 [RN]
4-Chloro-3,5-dinitrobenzotrifluoride
Benzene, 2-chloro-1,3-dinitro-5- (trifluoromethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007068 [DBID]
T97IUB50MN [DBID]
197017_ALDRICH [DBID]
24470_FLUKA [DBID]
BRN 1220937 [DBID]
CCRIS 2818 [DBID]
CCRIS 4693 [DBID]
HSDB 4262 [DBID]
NCGC00091329-01 [DBID]
NCIOpen2_005439 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 278.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 122.3±25.9 °C
Index of Refraction: 1.533
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.26
ACD/KOC (pH 5.5): 498.94
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.26
ACD/KOC (pH 7.4): 498.94
Polar Surface Area: 92 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 158.6±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) =  3.24
    Log Kow (Exper. database match) =  2.50
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000381  (Modified Grain method)
    MP  (exp database):  57 deg C
    Subcooled liquid VP: 0.000754 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):  54.15
       log Kow used: 2.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.505E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (exp database)
  Log Kaw used:  -4.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6942
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3932
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1852
 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):  0.101 Pa (0.000754 mm Hg)
  Log Koa (Koawin est  ): 7.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-005 
       Octanol/air (Koa) model:  3.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.000281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0007 E-12 cm3/molecule-sec
      Half-Life = 16261.515 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2650
      Log Koc:  3.423 

 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 = 1.225 (BCF = 16.79)
       log Kow used: 2.50 (expkow database)

 Volatilization from Water:
    Henry LC:  5.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1785  hours   (74.38 days)
    Half-Life from Model Lake : 1.961E+004  hours   (817.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.771           3.9e+005     1000       
   Water     15              4.32e+003    1000       
   Soil      84.1            8.64e+003    1000       
   Sediment  0.136           3.89e+004    0          
     Persistence Time: 3.13e+003 hr




                    

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