ChemSpider 2D Image | 3-(1-Naphthyl)-4-thia-1,2-diazaspiro[4.7]dodec-2-ene | C19H22N2S

3-(1-Naphthyl)-4-thia-1,2-diazaspiro[4.7]dodec-2-ene

  • Molecular FormulaC19H22N2S
  • Average mass310.456 Da
  • Monoisotopic mass310.150360 Da
  • ChemSpider ID536585

More details:

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

3-(1-Naphthyl)-4-thia-1,2-diazaspiro[4.7]dodec-2-en [German] [ACD/IUPAC Name]
3-(1-Naphthyl)-4-thia-1,2-diazaspiro[4.7]dodec-2-ene [ACD/IUPAC Name]
3-(1-Naphtyl)-4-thia-1,2-diazaspiro[4.7]dodéc-2-ène [French] [ACD/IUPAC Name]
4-Thia-1,2-diazaspiro[4.7]dodec-2-ene, 3-(1-naphthalenyl)- [ACD/Index Name]
3-(naphthalen-1-yl)-4-thia-1,2-diazaspiro[4.7]dodec-2-ene
3-Naphthalen-1-yl-4-thia-1,2-diaza-spiro[4.7]dodec-2-ene

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

ZINC02914975 [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: 479.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.9±24.0 °C
Index of Refraction: 1.666
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18175.79
ACD/KOC (pH 5.5): 38949.70
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18179.80
ACD/KOC (pH 7.4): 38958.30
Polar Surface Area: 50 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 253.7±7.0 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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-010  (Modified Grain method)
    Subcooled liquid VP: 6.82E-008 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):  0.01228
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32166 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -4.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4158
   Biowin2 (Non-Linear Model)     :   0.0422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0518
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0063
 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):  9.09E-006 Pa (6.82E-008 mm Hg)
  Log Koa (Koawin est  ): 11.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  0.0631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1789 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.783E+005
      Log Koc:  5.578 

 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 = 4.655 (BCF = 4.515e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1218  hours   (50.76 days)
    Half-Life from Model Lake : 1.344E+004  hours   (559.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0295          2.1          1000       
   Water     2.15            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.7            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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