ChemSpider 2D Image | 4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}tetrahydro-2H-thiopyran-4-carboxylic acid | C21H21NO4S

4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}tetrahydro-2H-thiopyran-4-carboxylic acid

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID1064881

More details:






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

2H-Thiopyran-4-carboxylic acid, 4-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]tetrahydro- [ACD/Index Name]
4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}tetrahydro-2H-thiopyran-4-carbonsäure [German] [ACD/IUPAC Name]
4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}tetrahydro-2H-thiopyran-4-carboxylic acid [ACD/IUPAC Name]
Acide 4-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}tétrahydro-2H-thiopyrane-4-carboxylique [French] [ACD/IUPAC Name]
MFCD02683143 [MDL number]
[368866-35-7] [RN]
150849-52-8 [RN]
2H-Thiopyran-4-carboxylicacid, 4-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]tetrahydro-
368866-35-7 [RN]
4-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)thiane-4-carboxylic acid
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 632.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 4.49
ACD/KOC (pH 5.5): 24.32
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 278.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.3745
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -13.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5880
   Biowin2 (Non-Linear Model)     :   0.1267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0391
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6102
 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):  3.77E-007 Pa (2.83E-009 mm Hg)
  Log Koa (Koawin est  ): 17.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95 
       Octanol/air (Koa) model:  1.02E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8617 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.916E+004
      Log Koc:  4.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+012  hours   (1.116E+011 days)
    Half-Life from Model Lake : 2.922E+013  hours   (1.218E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.49e-006       6.28         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement