ChemSpider 2D Image | MFCD00154805 | C13H22N2S

MFCD00154805

  • Molecular FormulaC13H22N2S
  • Average mass238.392 Da
  • Monoisotopic mass238.150375 Da
  • ChemSpider ID746383

More details:

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

4833-50-5 [RN]
7,14-Diazadispiro[5.1.5.2]pentadecan-15-thion [German] [ACD/IUPAC Name]
7,14-Diazadispiro[5.1.5.2]pentadecane-15-thione [ACD/Index Name] [ACD/IUPAC Name]
7,14-Diazadispiro[5.1.5.2]pentadécane-15-thione [French] [ACD/IUPAC Name]
MFCD00154805
7,14-DIAZADISPIRO(5.1.5.2)PENTADECA-15-THIONE
7,14-diazadispiro[5.1.5.2]pentadec-14-ene-15-thiol [ACD/Index Name] [ACD/IUPAC Name]
7,14-diazadispiro[5.1.58.26]pentadecane-15-thione

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

AIDS074850 [DBID]
AIDS-074850 [DBID]
NSC515893 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 374.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.5±30.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 70.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 50.76
    ACD/KOC (pH 5.5): 557.43
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.79
    ACD/KOC (pH 7.4): 634.65
    Polar Surface Area: 56 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 51.4±5.0 dyne/cm
    Molar Volume: 208.4±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  17.28
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2509.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6302
   Biowin2 (Non-Linear Model)     :   0.4946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2183  (months      )
   Biowin4 (Primary Survey Model) :   3.4456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4953
   Biowin6 (MITI Non-Linear Model):   0.3562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4231
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 8.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  3.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.00243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.1305 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.05
      Log Koc:  1.178 

 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 = 2.186 (BCF = 153.3)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        816  hours   (34 days)
    Half-Life from Model Lake :       9031  hours   (376.3 days)

 Removal In Wastewater Treatment:
    Total removal:              20.12  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.83  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0526          1.83         1000       
   Water     13.9            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  2.24            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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