ChemSpider 2D Image | 5',6',7',8'-Tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'(3'H)-thione | C13H20N2S

5',6',7',8'-Tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'(3'H)-thione

  • Molecular FormulaC13H20N2S
  • Average mass236.376 Da
  • Monoisotopic mass236.134720 Da
  • ChemSpider ID668264

More details:

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

5',6',7',8'-Tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'(3'H)-thion [German] [ACD/IUPAC Name]
5',6',7',8'-Tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'(3'H)-thione [ACD/IUPAC Name]
5',6',7',8'-Tétrahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'(3'H)-thione [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,2'(1'H)-quinazoline]-4'(3'H)-thione, 5',6',7',8'-tetrahydro- [ACD/Index Name]
3',4',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-thione
30560-45-3 [RN]
MFCD01624163
spiro[1,2,3,5,6,7,8-heptahydroquinazoline-2,1'-cyclohexane]-4-thione
SPIRO[1,3,5,6,7,8-HEXAHYDROQUINAZOLINE-2,1'-CYCLOHEXANE]-4-THIONE

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

A2068/0086977 [DBID]
AG-205/12836007 [DBID]
BAS 01417414 [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: 385.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.1±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 70.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.60
ACD/KOC (pH 5.5): 1182.34
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.77
ACD/KOC (pH 7.4): 1200.83
Polar Surface Area: 56 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 201.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-007  (Modified Grain method)
    Subcooled liquid VP: 8.56E-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):  7.192
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3757.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -4.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.8494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4140
   Biowin6 (MITI Non-Linear Model):   0.2370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9689
 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):  0.00114 Pa (8.56E-006 mm Hg)
  Log Koa (Koawin est  ): 8.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  4.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0867 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.00322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1890 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1965
      Log Koc:  3.293 

 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 = 2.539 (BCF = 345.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      375.1  hours   (15.63 days)
    Half-Life from Model Lake :       4221  hours   (175.9 days)

 Removal In Wastewater Treatment:
    Total removal:              40.52  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.04  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0402          0.94         1000       
   Water     16.3            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  6.28            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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