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ChemSpider 2D Image | Ethyl {4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}carbamate | C14H20N2O5S

Ethyl {4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}carbamate

  • Molecular FormulaC14H20N2O5S
  • Average mass328.384 Da
  • Monoisotopic mass328.109283 Da
  • ChemSpider ID2264640

More details:






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

{4-[(Tétrahydro-2-furanylméthyl)sulfamoyl]phényl}carbamate d'éthyle [French] [ACD/IUPAC Name]
{4-[(Tetrahydro-furan-2-ylmethyl)-sulfamoyl]-phenyl}-carbamic acid ethyl ester
Carbamic acid, N-[4-[[[(tetrahydro-2-furanyl)methyl]amino]sulfonyl]phenyl]-, ethyl ester [ACD/Index Name]
Ethyl {4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}carbamate [ACD/IUPAC Name]
Ethyl-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}carbamat [German] [ACD/IUPAC Name]
ethyl (4-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}phenyl)carbamate

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

BAS 12638853 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.560
Molar Refractivity: 81.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.77
ACD/KOC (pH 5.5): 250.60
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.76
ACD/KOC (pH 7.4): 250.54
Polar Surface Area: 102 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 251.8±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-009  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  353.7
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -12.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3234
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1031
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1511
 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):  6.59E-005 Pa (4.94E-007 mm Hg)
  Log Koa (Koawin est  ): 14.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  32.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8757 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.1
      Log Koc:  2.121 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.101E-003  L/mol-sec
  Kb Half-Life at pH 8:      19.952  years  
  Kb Half-Life at pH 7:     199.523  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.538 (BCF = 3.451)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+011  hours   (5.832E+009 days)
    Half-Life from Model Lake : 1.527E+012  hours   (6.362E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.74e-007       5.85         1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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