ChemSpider 2D Image | Ethyl [2-isopropyl-2-(1-naphthyl)-6-(1-piperidinyl)hexyl]carbamate | C27H40N2O2

Ethyl [2-isopropyl-2-(1-naphthyl)-6-(1-piperidinyl)hexyl]carbamate

  • Molecular FormulaC27H40N2O2
  • Average mass424.619 Da
  • Monoisotopic mass424.308990 Da
  • ChemSpider ID376984

More details:

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

[2-Isopropyl-2-(1-naphtyl)-6-(1-pipéridinyl)hexyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(1-methylethyl)-2-(1-naphthalenyl)-6-(1-piperidinyl)hexyl]-, ethyl ester [ACD/Index Name]
Ethyl [2-isopropyl-2-(1-naphthyl)-6-(1-piperidinyl)hexyl]carbamate [ACD/IUPAC Name]
Ethyl-[2-isopropyl-2-(1-naphthyl)-6-(1-piperidinyl)hexyl]carbamat [German] [ACD/IUPAC Name]
29474-08-6 [RN]
Ethyl (2-isopropyl-2-(naphthalen-1-yl)-6-(piperidin-1-yl)hexyl)carbamate
Ethyl [2-(naphthalen-1-yl)-6-(piperidin-1-yl)-2-(propan-2-yl)hexyl]carbamate
ETHYL N-[2-NAPHTHALEN-1-YL-6-(PIPERIDIN-1-YL)-2-PROPAN-2-YL-HEXYL]CARBAMATE

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

NSC180616 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 573.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.3±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 54.47
ACD/KOC (pH 5.5): 81.45
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 309.13
ACD/KOC (pH 7.4): 462.28
Polar Surface Area: 42 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 408.5±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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.006525
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0095386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -9.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2357
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2086
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0897
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 17.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  5.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.8054 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.293E+007
      Log Koc:  7.112 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.931 (BCF = 8526)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.687E+008  hours   (1.12E+007 days)
    Half-Life from Model Lake : 2.931E+009  hours   (1.221E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00026         1.49         1000       
   Water     0.609           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  47.1            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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