ChemSpider 2D Image | Ethyl (4-{[2-(1-cyclohexen-1-yl)ethyl]sulfamoyl}phenoxy)acetate | C18H25NO5S

Ethyl (4-{[2-(1-cyclohexen-1-yl)ethyl]sulfamoyl}phenoxy)acetate

  • Molecular FormulaC18H25NO5S
  • Average mass367.460 Da
  • Monoisotopic mass367.145355 Da
  • ChemSpider ID1101802

More details:

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

(4-{[2-(1-Cyclohexén-1-yl)éthyl]sulfamoyl}phénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[4-[[[2-(1-cyclohexen-1-yl)ethyl]amino]sulfonyl]phenoxy]-, ethyl ester [ACD/Index Name]
Ethyl (4-{[2-(1-cyclohexen-1-yl)ethyl]sulfamoyl}phenoxy)acetate [ACD/IUPAC Name]
Ethyl-(4-{[2-(1-cyclohexen-1-yl)ethyl]sulfamoyl}phenoxy)acetat [German] [ACD/IUPAC Name]
2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetic acid ethyl ester
ethyl [4-({[2-(1-cyclohexen-1-yl)ethyl]amino}sulfonyl)phenoxy]acetate
ETHYL 2-(4-{[2-(CYCLOHEX-1-EN-1-YL)ETHYL]SULFAMOYL}PHENOXY)ACETATE

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

MLS000048298 [DBID]
SMR000073658 [DBID]
ZINC01141761 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.6±32.9 °C
Index of Refraction: 1.537
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 781.14
ACD/KOC (pH 5.5): 4094.66
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 781.12
ACD/KOC (pH 7.4): 4094.54
Polar Surface Area: 90 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 307.3±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  1.485
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.623E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -6.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8787
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4739
   Biowin6 (MITI Non-Linear Model):   0.2458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 10.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.0194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8819 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.078E+004
      Log Koc:  4.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.469 (BCF = 294.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.751E+005  hours   (1.146E+004 days)
    Half-Life from Model Lake : 3.001E+006  hours   (1.25E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0197          0.5          1000       
   Water     16.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  5.09            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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