ChemSpider 2D Image | Diethyl 5-[(2,1,3-benzoxadiazol-4-ylsulfonyl)amino]isophthalate | C18H17N3O7S

Diethyl 5-[(2,1,3-benzoxadiazol-4-ylsulfonyl)amino]isophthalate

  • Molecular FormulaC18H17N3O7S
  • Average mass419.409 Da
  • Monoisotopic mass419.078705 Da
  • ChemSpider ID12783157

More details:

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

1,3-Benzenedicarboxylic acid, 5-[(2,1,3-benzoxadiazol-4-ylsulfonyl)amino]-, diethyl ester [ACD/Index Name]
5-[(2,1,3-Benzoxadiazol-4-ylsulfonyl)amino]isophtalate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-[(2,1,3-benzoxadiazol-4-ylsulfonyl)amino]isophthalate [ACD/IUPAC Name]
Diethyl-5-[(2,1,3-benzoxadiazol-4-ylsulfonyl)amino]isophthalat [German] [ACD/IUPAC Name]
5-(Benzo[1,2,5]oxadiazole-4-sulfonylamino)-isophthalic acid diethyl ester
diethyl 5-[(2,1,3-benzoxadiazol-4-ylsulfonyl)amino]benzene-1,3-dicarboxylate
ethyl 5-[(benzo[c]1,2,5-oxadiazol-4-ylsulfonyl)amino]-3-(ethoxycarbonyl)benzoate
MFCD06022919

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

Density: 1.4±0.1 g/cm3
Boiling Point: 585.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.8±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 101.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 114.05
ACD/KOC (pH 5.5): 959.53
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 7.37
ACD/KOC (pH 7.4): 62.01
Polar Surface Area: 146 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 290.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-009 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):  4.376
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -11.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8962
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3008
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5000
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 14.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4264 E-12 cm3/molecule-sec
      Half-Life =     1.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.5
      Log Koc:  2.729 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.182E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.769  days   
  Kb Half-Life at pH 7:       3.553  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.756 (BCF = 57.06)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.053E+010  hours   (8.555E+008 days)
    Half-Life from Model Lake :  2.24E+011  hours   (9.332E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000248        34.6         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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