ChemSpider 2D Image | Phalaenopsine T | C20H27NO5

Phalaenopsine T

  • Molecular FormulaC20H27NO5
  • Average mass361.432 Da
  • Monoisotopic mass361.188934 Da
  • ChemSpider ID391093

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-2-Benzyl-2-hydroxysuccinate de 1-[(1S,7aS)-hexahydro-1H-pyrrolizin-1-ylméthyle] et de 4-méthyle [French] [ACD/IUPAC Name]
1-[(1S,7aS)-Hexahydro-1H-pyrrolizin-1-ylmethyl] 4-methyl (2R)-2-benzyl-2-hydroxysuccinate [ACD/IUPAC Name]
1-[(1S,7aS)-Hexahydro-1H-pyrrolizin-1-ylmethyl]-4-methyl-(2R)-2-benzylmalat [German] [ACD/IUPAC Name]
Butanedioic acid, 2-hydroxy-2-(phenylmethyl)-, 1-[[(1S,7aS)-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-methyl ester, (2R)- [ACD/Index Name]
Phalaenopsine T
23412-97-7 [RN]
BUTANEDIOIC ACID,2-HYDROXY-2-(PHENYLMETHYL)-, 1-[[(1R,7AS)-HEXAHYDRO-1H-PYRROLIZIN-1-YL]METHYL]4-METHYL ESTER, (2R)-

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

C10361 [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: 501.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 256.8±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.81
Polar Surface Area: 76 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 293.2±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  564.3
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2920.7 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 :   3.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -9.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7174
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1611  (months      )
   Biowin4 (Primary Survey Model) :   3.2791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5153
   Biowin6 (MITI Non-Linear Model):   0.2353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1588
 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):  3.97E-006 Pa (2.98E-008 mm Hg)
  Log Koa (Koawin est  ): 12.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5696 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  586.3
      Log Koc:  2.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.234E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.036  years  
  Kb Half-Life at pH 7:      30.359  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.085 (BCF = 12.15)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+008  hours   (1.26E+007 days)
    Half-Life from Model Lake :   3.3E+009  hours   (1.375E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.000772        5.4          1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

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