ChemSpider 2D Image | N-Cyclohexyl-N-(mesitylsulfonyl)glycine | C17H25NO4S

N-Cyclohexyl-N-(mesitylsulfonyl)glycine

  • Molecular FormulaC17H25NO4S
  • Average mass339.450 Da
  • Monoisotopic mass339.150421 Da
  • ChemSpider ID829391

More details:

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

Glycine, N-cyclohexyl-N-[(2,4,6-trimethylphenyl)sulfonyl]- [ACD/Index Name]
N-Cyclohexyl-N-(mesitylsulfonyl)glycin [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-(mesitylsulfonyl)glycine [ACD/IUPAC Name]
N-Cyclohexyl-N-(mésitylsulfonyl)glycine [French] [ACD/IUPAC Name]
[Cyclohexyl-(2,4,6-trimethyl-benzenesulfonyl)-amino]-acetic acid
678151-06-9 [RN]
MFCD04218907 [MDL number]
N-cyclohexyl-N-[(2,4,6-trimethylphenyl)sulfonyl]glycine

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

MLS000097355 [DBID]
SMR000075974 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.4±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 5.27
ACD/KOC (pH 5.5): 27.49
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.08
Polar Surface Area: 83 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 271.2±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-010  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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):  4.493
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.206 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.818E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -7.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.6371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1847
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8179
 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):  9.48E-006 Pa (7.11E-008 mm Hg)
  Log Koa (Koawin est  ): 11.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2205 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  538.8
      Log Koc:  2.731 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+006  hours   (6.09E+004 days)
    Half-Life from Model Lake : 1.595E+007  hours   (6.644E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0584          5.22         1000       
   Water     12.3            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  4.72            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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