ChemSpider 2D Image | (16xi,17R,21alpha)-Ajmalan-17,21-diyl bis(chloroacetate) | C24H28Cl2N2O4

(16ξ,17R,21α)-Ajmalan-17,21-diyl bis(chloroacetate)

  • Molecular FormulaC24H28Cl2N2O4
  • Average mass479.396 Da
  • Monoisotopic mass478.142609 Da
  • ChemSpider ID144643
  • defined stereocentres - 6 of 9 defined stereocentres


More details:






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

(16ξ,17R,21α)-Ajmalan-17,21-diyl bis(chloroacetate) [ACD/IUPAC Name]
(16ξ,17R,21α)-Ajmalan-17,21-diyl-bis(chloracetat) [German] [ACD/IUPAC Name]
Acetic acid, 2-chloro-, (16ξ,17R,21α)-ajmalan-17,21-diyl ester [ACD/Index Name]
Bis(chloroacétate) de (16ξ,17R,21α)-ajmalan-17,21-diyle [French] [ACD/IUPAC Name]
2800-66-0 [RN]
Ajmalan-17,21-diol, bis(chloroacetate) (ester), (17R,21α)-
Dichloroacetylajmaline

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 580.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.8±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 192.14
ACD/KOC (pH 5.5): 1381.19
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.07
ACD/KOC (pH 7.4): 1840.71
Polar Surface Area: 59 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 336.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  5.06
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0504
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3521  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6833  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1944
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7208
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 15.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.7700 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.235 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.369E+004
      Log Koc:  4.136 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.199E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.114  days   
  Kb Half-Life at pH 7:      11.143  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.267 (BCF = 184.8)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.157E+009  hours   (3.815E+008 days)
    Half-Life from Model Lake : 9.989E+010  hours   (4.162E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       1.82e-005       0.908        1000       
   Water     4.22            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.21            3.89e+004    0          
     Persistence Time: 7.97e+003 hr




                    

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