ChemSpider 2D Image | 4-[(3-Cyclohexen-1-ylmethyl)(tetrahydro-2-furanylmethyl)sulfamoyl]benzoic acid | C19H25NO5S

4-[(3-Cyclohexen-1-ylmethyl)(tetrahydro-2-furanylmethyl)sulfamoyl]benzoic acid

  • Molecular FormulaC19H25NO5S
  • Average mass379.470 Da
  • Monoisotopic mass379.145355 Da
  • ChemSpider ID2405594

More details:

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

4-[(3-Cyclohexen-1-ylmethyl)(tetrahydro-2-furanylmethyl)sulfamoyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(3-Cyclohexen-1-ylmethyl)(tetrahydro-2-furanylmethyl)sulfamoyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(3-cyclohexén-1-ylméthyl)(tétrahydro-2-furanylméthyl)sulfamoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(3-cyclohexen-1-ylmethyl)[(tetrahydro-2-furanyl)methyl]amino]sulfonyl]- [ACD/Index Name]
4-(N-(cyclohex-3-en-1-ylmethyl)-N-((tetrahydrofuran-2-yl)methyl)sulfamoyl)benzoic acid
4-[(CYCLOHEX-3-EN-1-YLMETHYL)(OXOLAN-2-YLMETHYL)SULFAMOYL]BENZOIC ACID
4-[(cyclohex-3-en-1-ylmethyl)(tetrahydrofuran-2-ylmethyl)sulfamoyl]benzoic acid
4-[Cyclohex-3-enylmethyl-(tetrahydro-furan-2-ylmethyl)-sulfamoyl]-benzoic acid
4-{[(CYCLOHEX-3-EN-1-YL)METHYL][(OXOLAN-2-YL)METHYL]SULFAMOYL}BENZOIC ACID
4-{[(cyclohex-3-enylmethyl)(oxolan-2-ylmethyl)amino]sulfonyl}benzoic acid
More...

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

A3571/0151549 [DBID]
BAS 06259497 [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: 562.9±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 294.2±31.8 °C
    Index of Refraction: 1.575
    Molar Refractivity: 98.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 4.66
    ACD/KOC (pH 5.5): 30.27
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.05
    Polar Surface Area: 92 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 299.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-011  (Modified Grain method)
    Subcooled liquid VP: 5.6E-009 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):  1.584
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5198 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 :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3964
   Biowin2 (Non-Linear Model)     :   0.0327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2490
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2736
 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):  7.47E-007 Pa (5.6E-009 mm Hg)
  Log Koa (Koawin est  ): 15.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02 
       Octanol/air (Koa) model:  455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1842 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1222
      Log Koc:  3.087 

 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: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.64E+009  hours   (3.6E+008 days)
    Half-Life from Model Lake : 9.426E+010  hours   (3.927E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000224        0.88         1000       
   Water     11              900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.59            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement