InChI=1/C16H10ClNO4/c17-10-2-3-11-12(6-10)16(20)18(15(11)19)7-9-1-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2784076
Empirical Formula:	C₁₆H₁₀ClNO₄
Molecular Weight:	315.7079
Nominal Mass:	315 Da
Average Mass:	315.7079 Da
Monoisotopic Mass:	315.029836 Da

Systematic Name:

2-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1H-isoindole-1,3(2H)-dione

SMILES:

Clc1ccc2C(=O)N(C(=O)c2c1)Cc3ccc4OCOc4c3 Copy

InChI:

InChI=1/C16H10ClNO4/c17-10-2-3-11-12(6-10)16(20)18(15(11)19)7-9-1-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2 Copy

InChIKey:

FNKDGSVEGUXVOG-UHFFFAOYAT

Std. InChI:

InChI=1S/C16H10ClNO4/c17-10-2-3-11-12(6-10)16(20)18(15(11)19)7-9-1-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2 Copy

Std. InChIKey:

FNKDGSVEGUXVOG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.79	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.79	ACD/LogD (pH 7.4):	3.79
ACD/BCF (pH 5.5):	446.46	ACD/BCF (pH 7.4):	446.46
ACD/KOC (pH 5.5):	2743.6	ACD/KOC (pH 7.4):	2743.6
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	55.84 Å²
Index of Refraction:	1.688	Molar Refractivity:	77.86 cm³
Molar Volume:	204 cm³	Polarizability:	30.86 10^-24cm³
Surface Tension:	68.9 dyne/cm	Density:	1.547 g/cm³
Flash Point:	253.2 °C	Enthalpy of Vaporization:	76.26 kJ/mol
Boiling Point:	495.1 °C at 760 mmHg	Vapour Pressure:	6.07E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  67.48
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.078 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.202E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -7.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2799
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1056
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6816
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 10.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  0.00834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.4 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.1320 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.272 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.15
      Log Koc:  1.006 

 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 = 1.254 (BCF = 17.97)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.161E+006  hours   (1.734E+005 days)
    Half-Life from Model Lake :  4.54E+007  hours   (1.891E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.0283          0.67         1000       
   Water     21.6            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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