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ChemSpider 2D Image | Cyclohexyl N-[(4-nitrophenyl)sulfonyl]glycinate | C14H18N2O6S

Cyclohexyl N-[(4-nitrophenyl)sulfonyl]glycinate

  • Molecular FormulaC14H18N2O6S
  • Average mass342.367 Da
  • Monoisotopic mass342.088562 Da
  • ChemSpider ID3053659

More details:

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

Cyclohexyl N-[(4-nitrophenyl)sulfonyl]glycinate [ACD/IUPAC Name]
Cyclohexyl-N-[(4-nitrophenyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(4-nitrophenyl)sulfonyl]-, cyclohexyl ester [ACD/Index Name]
N-[(4-Nitrophényl)sulfonyl]glycinate de cyclohexyle [French] [ACD/IUPAC Name]
(4-Nitro-benzenesulfonylamino)-acetic acid cyclohexyl ester
CYCLOHEXYL 2-(4-NITROBENZENESULFONAMIDO)ACETATE

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

ZINC00261974 [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: 513.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.4±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.33
ACD/KOC (pH 5.5): 498.58
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 27.11
ACD/KOC (pH 7.4): 327.00
Polar Surface Area: 127 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 245.1±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  22.07
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.633E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -7.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4537
   Biowin2 (Non-Linear Model)     :   0.4300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0431
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1225
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 10.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.00548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5061 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2784
      Log Koc:  3.445 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.861E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.777  days   
  Kb Half-Life at pH 7:     207.770  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.197 (BCF = 15.75)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.428E+006  hours   (1.428E+005 days)
    Half-Life from Model Lake :  3.74E+007  hours   (1.558E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0214          17.7         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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