ChemSpider 2D Image | 2-Methyl-2-propanyl (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate | C21H35NO3

2-Methyl-2-propanyl (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate

  • Molecular FormulaC21H35NO3
  • Average mass349.508 Da
  • Monoisotopic mass349.261688 Da
  • ChemSpider ID9675974

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4S,5S)-4-[Benzyl(méthyl)amino]-3-méthoxy-5-méthylheptanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoat [German] [ACD/IUPAC Name]
Heptanoic acid, 3-methoxy-5-methyl-4-[methyl(phenylmethyl)amino]-, 1,1-dimethylethyl ester, (3R,4S,5S)- [ACD/Index Name]
(3R,4S,5S)-tert-butyl 4-(benzyl(methyl)amino)-3-methoxy-5-methylheptanoate
870640-64-5 [RN]
CS-14802
MFCD28385890

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 426.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.6±25.9 °C
    Index of Refraction: 1.492
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 9.75
    ACD/KOC (pH 5.5): 43.20
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 464.55
    ACD/KOC (pH 7.4): 2057.56
    Polar Surface Area: 39 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 355.1±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-006  (Modified Grain method)
    Subcooled liquid VP: 2.91E-005 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):  7.349
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.185 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 :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1469
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1134  (months      )
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0646
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9273
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  0.233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1014 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7672
      Log Koc:  3.885 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.976E-002  L/mol-sec
  Kb Half-Life at pH 8:     269.515  days   
  Kb Half-Life at pH 7:       7.379  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.850 (BCF = 707.2)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+006  hours   (4.344E+004 days)
    Half-Life from Model Lake : 1.137E+007  hours   (4.739E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00426         1.94         1000       
   Water     7.76            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  9.88            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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