ChemSpider 2D Image | 4-(Cyclohexylmethylamino)-1,2-naphthoquinone | C17H19NO2

4-(Cyclohexylmethylamino)-1,2-naphthoquinone

  • Molecular FormulaC17H19NO2
  • Average mass269.338 Da
  • Monoisotopic mass269.141571 Da
  • ChemSpider ID8598642

More details:

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

1,2-Naphthalenedione, 4-[(cyclohexylmethyl)amino]- [ACD/Index Name]
4-(Cyclohexylmethylamino)-1,2-naphthoquinone
4-[(Cyclohexylméthyl)amino]-1,2-naphtalènedione [French] [ACD/IUPAC Name]
4-[(Cyclohexylmethyl)amino]-1,2-naphthalenedione [ACD/IUPAC Name]
4-[(Cyclohexylmethyl)amino]-1,2-naphthalindion [German] [ACD/IUPAC Name]
25107-73-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 441.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 164.1±28.9 °C
Index of Refraction: 1.592
Molar Refractivity: 77.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.44
ACD/KOC (pH 5.5): 1738.08
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.68
ACD/KOC (pH 7.4): 1747.16
Polar Surface Area: 46 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 227.9±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  83.96
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.345E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -9.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7731
   Biowin2 (Non-Linear Model)     :   0.5729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1437
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0235
 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):  0.000523 Pa (3.92E-006 mm Hg)
  Log Koa (Koawin est  ): 13.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2794 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1450
      Log Koc:  3.161 

 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 = 2.320 (BCF = 208.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+008  hours   (8.393E+006 days)
    Half-Life from Model Lake : 2.198E+009  hours   (9.157E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       4.34e-005       2.07         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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