ChemSpider 2D Image | 1-C-(5,7-Dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1~3,7~]dec-2-yl)pentitol | C15H26N2O6

1-C-(5,7-Dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]dec-2-yl)pentitol

  • Molecular FormulaC15H26N2O6
  • Average mass330.377 Da
  • Monoisotopic mass330.179077 Da
  • ChemSpider ID2113991

More details:






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

1-C-(5,7-Dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]dec-2-yl)pentitol [ACD/IUPAC Name]
1-C-(5,7-Dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]dec-2-yl)pentitol [German] [ACD/IUPAC Name]
1-C-(5,7-Diméthyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]déc-2-yl)pentitol [French] [ACD/IUPAC Name]
Pentitol, 1-C-(5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]dec-2-yl)- [ACD/Index Name]
1093615-63-4 [RN]
5,7-dimethyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-diazaadamantan-6-one

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

BAS 00334671 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 600.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±6.0 kJ/mol
    Flash Point: 317.2±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 80.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.67
    ACD/LogD (pH 7.4): -1.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.72
    Polar Surface Area: 125 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 83.9±5.0 dyne/cm
    Molar Volume: 220.6±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) =  -3.25
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  505.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
        Subcooled liquid VP: 1.29E-011 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):  1e+006
           log Kow used: -3.25 (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
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.08E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.303E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.25  (KowWin est)
      Log Kaw used:  -17.070  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.820
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6124
       Biowin2 (Non-Linear Model)     :   0.0117
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3126  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1132  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5572
       Biowin6 (MITI Non-Linear Model):   0.2399
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9473
     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):  1.72E-009 Pa (1.29E-011 mm Hg)
      Log Koa (Koawin est  ): 13.820
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.74E+003 
           Octanol/air (Koa) model:  16.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 400.7592 E-12 cm3/molecule-sec
          Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    19.216 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  17.47
          Log Koc:  1.242 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -3.25 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.116E+015  hours   (2.132E+014 days)
        Half-Life from Model Lake : 5.581E+016  hours   (2.326E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       2.84e-007       0.641        1000       
       Water     46.5            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0892          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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