ChemSpider 2D Image | 4-(Boc-amino)tetrahydrothiopyran-4-carboxylic acid | C11H19NO4S

4-(Boc-amino)tetrahydrothiopyran-4-carboxylic acid

  • Molecular FormulaC11H19NO4S
  • Average mass261.338 Da
  • Monoisotopic mass261.103485 Da
  • ChemSpider ID1064885

More details:

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

108329-81-3 [RN]
2H-Thiopyran-4-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]tetrahydro- [ACD/Index Name]
4-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)tetrahydro-2H-thiopyran-4-carbonsäure [German] [ACD/IUPAC Name]
4-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)tetrahydro-2H-thiopyran-4-carboxylic acid [ACD/IUPAC Name]
4-(Boc-amino)tetrahydrothiopyran-4-carboxylic acid
Acide 4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)tétrahydro-2H-thiopyrane-4-carboxylique [French] [ACD/IUPAC Name]
MFCD02683142 [MDL number]
2H-Thiopyran-4-carboxylicacid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]tetrahydro-
2H-Thiopyran-4-carboxylicacid,4-[[(1,1-dimethylethoxy)carbonyl]amino]tetrahydro-
4-((tert-Butoxycarbonyl)amino)tetrahydro-2H-thiopyran-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66381_FLUKA [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: 435.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±6.0 kJ/mol
Flash Point: 217.3±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 66.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 212.2±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-006  (Modified Grain method)
    Subcooled liquid VP: 4.88E-005 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):  1190
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.131E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -10.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4075
   Biowin2 (Non-Linear Model)     :   0.0761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2877
   Biowin6 (MITI Non-Linear Model):   0.1594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3644
 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):  0.00651 Pa (4.88E-005 mm Hg)
  Log Koa (Koawin est  ): 12.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000461 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1695 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.94
      Log Koc:  1.845 

 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: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.851E+009  hours   (1.188E+008 days)
    Half-Life from Model Lake :  3.11E+010  hours   (1.296E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.36e-006       9.81         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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