ChemSpider 2D Image | 6'-Methyl-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-pyrido[4,3-d]pyrimidin]-4'(3'H)-one | C13H21N3O

6'-Methyl-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-pyrido[4,3-d]pyrimidin]-4'(3'H)-one

  • Molecular FormulaC13H21N3O
  • Average mass235.325 Da
  • Monoisotopic mass235.168457 Da
  • ChemSpider ID466901

More details:

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

6'-Methyl-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-pyrido[4,3-d]pyrimidin]-4'(3'H)-one [ACD/IUPAC Name]
91680-20-5 [RN]
Spiro[cyclohexane-1,2'(1'H)-pyrido[4,3-d]pyrimidin]-4'(3'H)-one, 5',6',7',8'-tetrahydro-6'-methyl- [ACD/Index Name]
6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one
Pyrido[4,3-d]pyrimidin-4(3H)-one, 1,2,5,6,7,8-hexahydro-6-methyl-spiro-2-cyclohexane-

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

CBDivE_001375 [DBID]
CBDivE_006297 [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: 470.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.5±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.07
Polar Surface Area: 44 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 199.4±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  3298
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -10.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6103
   Biowin2 (Non-Linear Model)     :   0.3827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1824  (months      )
   Biowin4 (Primary Survey Model) :   3.3155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3130
   Biowin6 (MITI Non-Linear Model):   0.1001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0033
 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):  0.000513 Pa (3.85E-006 mm Hg)
  Log Koa (Koawin est  ): 11.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00584 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.4491 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 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): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2625
      Log Koc:  3.419 

 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 = 0.144 (BCF = 1.394)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+009  hours   (5.969E+007 days)
    Half-Life from Model Lake : 1.563E+010  hours   (6.511E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.28e-006       1            1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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