ChemSpider 2D Image | (7-Chloro-1,3-benzodioxol-5-yl)methyl [(4-nitrophenyl)sulfanyl]acetate | C16H12ClNO6S

(7-Chloro-1,3-benzodioxol-5-yl)methyl [(4-nitrophenyl)sulfanyl]acetate

  • Molecular FormulaC16H12ClNO6S
  • Average mass381.788 Da
  • Monoisotopic mass381.007385 Da
  • ChemSpider ID7149366

More details:

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

(7-Chlor-1,3-benzodioxol-5-yl)methyl-[(4-nitrophenyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
(7-Chloro-1,3-benzodioxol-5-yl)methyl [(4-nitrophenyl)sulfanyl]acetate [ACD/IUPAC Name]
[(4-Nitrophényl)sulfanyl]acétate de (7-chloro-1,3-benzodioxol-5-yl)méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4-nitrophenyl)thio]-, (7-chloro-1,3-benzodioxol-5-yl)methyl ester [ACD/Index Name]

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

ZINC07742593 [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: 537.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.0±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 479.16
ACD/KOC (pH 5.5): 2885.98
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.16
ACD/KOC (pH 7.4): 2885.98
Polar Surface Area: 116 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 247.9±5.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  6.198
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.969E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -9.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3712
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1356  (months      )
   Biowin4 (Primary Survey Model) :   3.2974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0997
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3321
 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):  1.24E-005 Pa (9.3E-008 mm Hg)
  Log Koa (Koawin est  ): 12.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  0.254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3753 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.033250 E-17 cm3/molecule-sec
      Half-Life =     0.284 Days (at 7E11 mol/cm3)
      Half-Life =      6.819 Hrs
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.3
      Log Koc:  2.331 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.553E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.762  days   
  Kb Half-Life at pH 7:      17.619  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.478 (BCF = 30.09)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.15E+007  hours   (2.979E+006 days)
    Half-Life from Model Lake :   7.8E+008  hours   (3.25E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00113         1.42         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.2             1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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