ChemSpider 2D Image | 8a-(4-tert-Butylphenyl)octahydropyrrolo[1,2-a]pyrimidine | C17H26N2

8a-(4-tert-Butylphenyl)octahydropyrrolo[1,2-a]pyrimidine

  • Molecular FormulaC17H26N2
  • Average mass258.402 Da
  • Monoisotopic mass258.209595 Da
  • ChemSpider ID20572179

More details:

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

8a-(4-tert-Butylphenyl)octahydropyrrolo[1,2-a]pyrimidine
8a-[4-(2-Methyl-2-propanyl)phenyl]octahydropyrrolo[1,2-a]pyrimidin
8a-[4-(2-Methyl-2-propanyl)phenyl]octahydropyrrolo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
8a-[4-(2-Methyl-2-propanyl)phenyl]octahydropyrrolo[1,2-a]pyrimidine [ACD/IUPAC Name]
8a-[4-(2-Méthyl-2-propanyl)phényl]octahydropyrrolo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
904817-62-5 [RN]
Pyrrolo[1,2-a]pyrimidine, 8a-[4-(1,1-dimethylethyl)phenyl]octahydro- [ACD/Index Name]
8A-(4-(tert-butyl)phenyl)octahydropyrrolo[1,2-a]pyrimidine
8a-(4-tert-butylphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
8a-(4-tert-butylphenyl)-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 354.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 122.9±15.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 81.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.22
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 2.11
    ACD/KOC (pH 7.4): 17.31
    Polar Surface Area: 15 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 42.2±5.0 dyne/cm
    Molar Volume: 247.5±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  31.49
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  575.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -4.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2052
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9735  (months      )
   Biowin4 (Primary Survey Model) :   2.9233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1795
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0705
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 9.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.000752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.0567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0829 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.309E+004
      Log Koc:  4.800 

 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 = 2.760 (BCF = 574.8)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3812  hours   (158.8 days)
    Half-Life from Model Lake : 4.172E+004  hours   (1738 days)

 Removal In Wastewater Treatment:
    Total removal:              55.51  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0587          2.42         1000       
   Water     11.7            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  11.3            1.3e+004     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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