PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 8-Methyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid | C10H17NO2S

8-Methyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

  • Molecular FormulaC10H17NO2S
  • Average mass215.313 Da
  • Monoisotopic mass215.097992 Da
  • ChemSpider ID2256891

More details:






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

1-Thia-4-azaspiro[4.5]decane-3-carboxylic acid, 8-methyl- [ACD/Index Name]
8-Methyl-1-thia-4-azaspiro[4.5]decan-3-carbonsäure [German] [ACD/IUPAC Name]
8-Methyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid [ACD/IUPAC Name]
Acide 8-méthyl-1-thia-4-azaspiro[4.5]décane-3-carboxylique [French] [ACD/IUPAC Name]
1037010-80-2 [RN]
8-methyl-1-thia-4-azaspiro[4.5]decane-3-carboxylicacid
methylthiaazaspirodecanecarboxylicacid
MFCD06633105 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.9±6.0 kJ/mol
Flash Point: 198.1±27.3 °C
Index of Refraction: 1.573
Molar Refractivity: 57.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 75 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 174.6±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.83E-006 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):  167.6
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  737.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.941E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -6.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6876
   Biowin2 (Non-Linear Model)     :   0.4953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9003  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8125  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4776
   Biowin6 (MITI Non-Linear Model):   0.1827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2652
 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):  0.000244 Pa (1.83E-006 mm Hg)
  Log Koa (Koawin est  ): 6.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  9.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.308 
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  7.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3614 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138
      Log Koc:  2.140 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.558E+004  hours   (2733 days)
    Half-Life from Model Lake : 7.156E+005  hours   (2.982E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.224           2.84         1000       
   Water     43              360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0802          3.24e+003    0          
     Persistence Time: 422 hr




                    

Click to predict properties on the Chemicalize site






Advertisement