ChemSpider 2D Image | 4-[Cyclohexyl(methyl)amino]-1,2-naphthalenediyl diacetate | C21H25NO4

4-[Cyclohexyl(methyl)amino]-1,2-naphthalenediyl diacetate

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID114633

More details:

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

1,2-Naphthalenediol, 4-(cyclohexylmethylamino)-, 1,2-diacetate
1,2-Naphthalenediol, 4-(cyclohexylmethylamino)-, diacetate (ester) [ACD/Index Name]
121412-39-3 [RN]
4-[Cyclohexyl(methyl)amino]-1,2-naphthalenediyl diacetate [ACD/IUPAC Name]
4-[Cyclohexyl(methyl)amino]-1,2-naphthalindiyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de 4-[cyclohexyl(méthyl)amino]-1,2-naphtalènediyle [French] [ACD/IUPAC Name]

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

CGS 21595 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 395.79
ACD/KOC (pH 5.5): 2444.72
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.86
ACD/KOC (pH 7.4): 2704.59
Polar Surface Area: 56 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 299.3±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.1177
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -7.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7214
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4108
   Biowin6 (MITI Non-Linear Model):   0.1223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1716
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.2841 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4892
      Log Koc:  3.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.612E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.072  days   
  Kb Half-Life at pH 7:      30.715  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.527 (BCF = 3366)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.017E+005  hours   (2.091E+004 days)
    Half-Life from Model Lake : 5.474E+006  hours   (2.281E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.0122          1.18         1000       
   Water     6.26            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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