ChemSpider 2D Image | HDMP-28 | C18H21NO2

HDMP-28

  • Molecular FormulaC18H21NO2
  • Average mass283.365 Da
  • Monoisotopic mass283.157227 Da
  • ChemSpider ID7993011
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R)-2-Naphtyl[(2R)-2-pipéridinyl]acétate de méthyle [French] [ACD/IUPAC Name]
231299-82-4 [RN]
2-Piperidineacetic acid, α-2-naphthalenyl-, methyl ester, (αR,2R)- [ACD/Index Name]
HDMP-28 [Wiki]
Methyl (2R)-2-naphthyl[(2R)-2-piperidinyl]acetate [ACD/IUPAC Name]
Methyl (2R)-2-naphthyl[(2R)-piperidin-2-yl]acetate
Methyl-(2R)-2-naphthyl[(2R)-2-piperidinyl]acetat [German] [ACD/IUPAC Name]
Methylnaphthidate
T52Y9T2U0W
UNII:T52Y9T2U0W
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 419.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.3±21.8 °C
Index of Refraction: 1.585
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 3.14
ACD/KOC (pH 7.4): 20.54
Polar Surface Area: 38 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 252.1±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-007  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  65.21
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.013 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 :   4.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -7.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9953
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3857
   Biowin6 (MITI Non-Linear Model):   0.1745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0843
 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):  0.000843 Pa (6.32E-006 mm Hg)
  Log Koa (Koawin est  ): 11.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00356 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.4215 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.456E+004
      Log Koc:  4.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.347 (BCF = 222.2)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.308E+006  hours   (9.617E+004 days)
    Half-Life from Model Lake : 2.518E+007  hours   (1.049E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00339         1.63         1000       
   Water     11.3            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.43            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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