ChemSpider 2D Image | 1'H-Spiro[cyclopentane-1,2'-quinazoline]-4'(3'H)-thione | C12H14N2S

1'H-Spiro[cyclopentane-1,2'-quinazoline]-4'(3'H)-thione

  • Molecular FormulaC12H14N2S
  • Average mass218.318 Da
  • Monoisotopic mass218.087769 Da
  • ChemSpider ID598044

More details:

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

1'H-Spiro[cyclopentane-1,2'-quinazoline]-4'(3'H)-thion [German] [ACD/IUPAC Name]
1'H-Spiro[cyclopentane-1,2'-quinazoline]-4'(3'H)-thione [ACD/IUPAC Name]
1'H-Spiro[cyclopentane-1,2'-quinazoline]-4'(3'H)-thione [French] [ACD/IUPAC Name]
346458-41-1 [RN]
Spiro[cyclopentane-1,2'(1'H)-quinazoline]-4'(3'H)-thione [ACD/Index Name]
[346458-41-1] [RN]
1h-spiro[cyclopentane-1,2-quinazoline]-4-thiol
3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinazoline]-4'-thione
BS-3121
MFCD28023514 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0019139 [DBID]
ZINC00053674 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 379.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.2±28.7 °C
    Index of Refraction: 1.679
    Molar Refractivity: 64.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.47
    ACD/KOC (pH 5.5): 534.74
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.50
    ACD/KOC (pH 7.4): 535.07
    Polar Surface Area: 56 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 171.8±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  41.18
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1788.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -5.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4361
   Biowin2 (Non-Linear Model)     :   0.2630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2110
   Biowin6 (MITI Non-Linear Model):   0.0918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2056
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 10.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.00255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7927 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237
      Log Koc:  2.375 

 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 = 2.852 (BCF = 710.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9013  hours   (375.5 days)
    Half-Life from Model Lake : 9.845E+004  hours   (4102 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0734          2.18         1000       
   Water     14.1            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  13.6            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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