ChemSpider 2D Image | Nonabine | C25H33NO2

Nonabine

  • Molecular FormulaC25H33NO2
  • Average mass379.535 Da
  • Monoisotopic mass379.251129 Da
  • ChemSpider ID64899

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

16985-03-8 [RN]
2,2-Dimethyl-7-(3-methyl-2-octanyl)-4-(4-pyridinyl)-2H-chromen-5-ol [ACD/IUPAC Name]
2,2-Dimethyl-7-(3-methyl-2-octanyl)-4-(4-pyridinyl)-2H-chromen-5-ol [German] [ACD/IUPAC Name]
2,2-Diméthyl-7-(3-méthyl-2-octanyl)-4-(4-pyridinyl)-2H-chromén-5-ol [French] [ACD/IUPAC Name]
2,2-Dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-yl)-2H-chromen-5-ol
2H-1-Benzopyran-5-ol, 7-(1,2-dimethylheptyl)-2,2-dimethyl-4-(4-pyridinyl)- [ACD/Index Name]
2H-1-Benzopyran-5-ol, 7-(1,2-dimethylheptyl)-2,2-dimethyl-4-(4-pyridyl)-
5176
7-(1,2-Dimethylheptyl)-2,2-dimethyl-4-(4-pyridyl)-2H-1-benzopyran-5-ol
77DUK856J7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRL 4664 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 259.0±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.91
ACD/LogD (pH 5.5): 7.50
ACD/BCF (pH 5.5): 233445.50
ACD/KOC (pH 5.5): 183679.22
ACD/LogD (pH 7.4): 7.91
ACD/BCF (pH 7.4): 594184.75
ACD/KOC (pH 7.4): 467515.47
Polar Surface Area: 42 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 362.3±3.0 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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-008 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):  0.009475
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00066427 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -9.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.4590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1559  (months      )
   Biowin4 (Primary Survey Model) :   3.4453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0714
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1033
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 16.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.2030 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.739 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.156E+007
      Log Koc:  7.063 

 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 = 4.429 (BCF = 2.685e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+008  hours   (4.885E+006 days)
    Half-Life from Model Lake : 1.279E+009  hours   (5.329E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.000964        0.48         1000       
   Water     1.28            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  58.5            1.3e+004     0          
     Persistence Time: 5.79e+003 hr




                    

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