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ChemSpider 2D Image | (6-Nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(1-pyrrolidinylsulfonyl)benzoate | C20H20N2O8S

(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(1-pyrrolidinylsulfonyl)benzoate

  • Molecular FormulaC20H20N2O8S
  • Average mass448.446 Da
  • Monoisotopic mass448.094025 Da
  • ChemSpider ID1962403

More details:






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

(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(1-pyrrolidinylsulfonyl)benzoate [ACD/IUPAC Name]
(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl-4-(1-pyrrolidinylsulfonyl)benzoat [German] [ACD/IUPAC Name]
4-(1-Pyrrolidinylsulfonyl)benzoate de (6-nitro-4H-1,3-benzodioxin-8-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1-pyrrolidinylsulfonyl)-, (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester [ACD/Index Name]

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

ZINC03530283 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 671.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.0±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 108.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.53
ACD/KOC (pH 5.5): 1106.32
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.53
ACD/KOC (pH 7.4): 1106.32
Polar Surface Area: 136 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 306.4±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-013  (Modified Grain method)
    Subcooled liquid VP: 2.59E-010 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):  5.938
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.341E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -11.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0135
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0623
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7294
 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):  3.45E-008 Pa (2.59E-010 mm Hg)
  Log Koa (Koawin est  ): 14.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.9 
       Octanol/air (Koa) model:  36.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.6025 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.118 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.129990 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.643 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488.7
      Log Koc:  2.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.510E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.196  days   
  Kb Half-Life at pH 7:      31.958  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.121 (BCF = 13.21)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+010  hours   (1.356E+009 days)
    Half-Life from Model Lake :  3.55E+011  hours   (1.479E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00148         0.135        1000       
   Water     19              900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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