ChemSpider 2D Image | 4-Formylphenyl [(2-nitrophenyl)sulfanyl]acetate | C15H11NO5S

4-Formylphenyl [(2-nitrophenyl)sulfanyl]acetate

  • Molecular FormulaC15H11NO5S
  • Average mass317.316 Da
  • Monoisotopic mass317.035797 Da
  • ChemSpider ID608680

More details:

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

[(2-Nitrophényl)sulfanyl]acétate de 4-formylphényle [French] [ACD/IUPAC Name]
4-Formylphenyl [(2-nitrophenyl)sulfanyl]acetate [ACD/IUPAC Name]
4-Formylphenyl-[(2-nitrophenyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(2-nitrophenyl)thio]-, 4-formylphenyl ester [ACD/Index Name]
4-formylphenyl [(2-nitrophenyl)thio]acetate
4-formylphenyl 2-((2-nitrophenyl)thio)acetate
4-formylphenyl 2-(2-nitrophenylthio)acetate
609793-75-1 [RN]

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

ZINC00075953 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.7±27.3 °C
Index of Refraction: 1.646
Molar Refractivity: 81.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 232.91
ACD/KOC (pH 5.5): 1722.02
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.91
ACD/KOC (pH 7.4): 1722.02
Polar Surface Area: 114 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 224.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 4.92E-007 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):  13.58
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.290E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7502
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4508
   Biowin6 (MITI Non-Linear Model):   0.0789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1790
 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):  6.56E-005 Pa (4.92E-007 mm Hg)
  Log Koa (Koawin est  ): 13.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  3.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4339 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1310
      Log Koc:  3.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.086E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.164  hours  
  Kb Half-Life at pH 7:       1.318  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.522 (BCF = 33.28)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.669E+008  hours   (3.195E+007 days)
    Half-Life from Model Lake : 8.366E+009  hours   (3.486E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       3.41e-005       12           1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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