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2-(2,4-Dichloro-6-nitrophenyl)ethyl carbonochloridate

ChemSpider ID: 13946370
Molecular Formula: C₉H₆Cl₃NO₄
Monoisotopic mass: 296.936249 Da
Systematic name

2-(2,4-Dichloro-6-nitrophenyl)ethyl carbonochloridate
SMILES and InChIs

SMILES:

Clc1cc(Cl)cc(c1CCOC(Cl)=O)N(=O)=O Copied

Std. InChI:

InChI=1S/C9H6Cl3NO4/c10-5-3-7(11)6(1-2-17-9(12)14)8(4-5)13(15)16/h3-4H,1-2H2 Copied

Std. InChIKey:

FXPLPBVWKVMXQB-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.223	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.22	ACD/LogD (pH 7.4):	4.22
ACD/BCF (pH 5.5):	953.24	ACD/BCF (pH 7.4):	953.24
ACD/KOC (pH 5.5):	4721.85	ACD/KOC (pH 7.4):	4721.85
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	72.12 Å²
Index of Refraction:	1.584	Molar Refractivity:	63.395 cm³
Molar Volume:	189.367 cm³	Polarizability:	25.132 10^-24cm³
Surface Tension:	54.298999786377 dyne/cm	Density:	1.576 g/cm³
Flash Point:	176.595 °C	Enthalpy of Vaporization:	61.504 kJ/mol
Boiling Point:	368.387 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-006  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  5.87
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7102 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.373E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -4.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0098
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8819  (months      )
   Biowin4 (Primary Survey Model) :   2.9095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3410
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4692
 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):  0.0114 Pa (8.54E-005 mm Hg)
  Log Koa (Koawin est  ): 8.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  3.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00943 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.00242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0896 E-12 cm3/molecule-sec
      Half-Life =     3.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  999
      Log Koc:  3.000 

 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 = 1.950 (BCF = 89.13)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1854  hours   (77.27 days)
    Half-Life from Model Lake : 2.038E+004  hours   (849 days)

 Removal In Wastewater Treatment:
    Total removal:              11.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.757           83.1         1000       
   Water     13              1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.964           1.3e+004     0          
     Persistence Time: 1.86e+003 hr