ChemSpider 2D Image | 1-Amino-1-cyclohexyl-3-(2-naphthyl)-2-(2-naphthylmethyl)-2-propanol | C30H33NO

1-Amino-1-cyclohexyl-3-(2-naphthyl)-2-(2-naphthylmethyl)-2-propanol

  • Molecular FormulaC30H33NO
  • Average mass423.589 Da
  • Monoisotopic mass423.256226 Da
  • ChemSpider ID8471354

More details:






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

1-Amino-1-cyclohexyl-3-(2-naphthyl)-2-(2-naphthylmethyl)-2-propanol [ACD/IUPAC Name]
1-Amino-1-cyclohexyl-3-(2-naphthyl)-2-(2-naphthylmethyl)-2-propanol [German] [ACD/IUPAC Name]
1-Amino-1-cyclohexyl-3-(2-naphtyl)-2-(2-naphtylméthyl)-2-propanol [French] [ACD/IUPAC Name]
2-Naphthaleneethanol, α-(aminocyclohexylmethyl)-α-(2-naphthalenylmethyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 343.9±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 135.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 82.57
ACD/KOC (pH 5.5): 111.01
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 713.00
ACD/KOC (pH 7.4): 958.57
Polar Surface Area: 46 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 365.9±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-015  (Modified Grain method)
    Subcooled liquid VP: 6.2E-013 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):  0.0004463
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.760E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -11.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6251
   Biowin2 (Non-Linear Model)     :   0.0783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9257  (months      )
   Biowin4 (Primary Survey Model) :   2.9894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3831
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6269
 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):  8.27E-011 Pa (6.2E-013 mm Hg)
  Log Koa (Koawin est  ): 19.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+004 
       Octanol/air (Koa) model:  3.17E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5875 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   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    :  1.894E+007
      Log Koc:  7.277 

 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 = 3.832 (BCF = 6796)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+010  hours   (5.166E+008 days)
    Half-Life from Model Lake : 1.352E+011  hours   (5.635E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0104          1.11         1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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