ChemSpider 2D Image | Anisomycin | C14H19NO4

Anisomycin

  • Molecular FormulaC14H19NO4
  • Average mass265.305 Da
  • Monoisotopic mass265.131409 Da
  • ChemSpider ID29260
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,3R,4R)-4-Hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinyl acetate [ACD/IUPAC Name]
(2S,3R,4R)-4-Hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinyl-acetat [German] [ACD/IUPAC Name]
(2S,3R,4R)-4-Hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate
[2R-(2a,3a,4b)]-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-Acetate
22862-76-6 [RN]
245-269-7 [EINECS]
27958-09-4 [RN]
3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2S,3R,4R)- [ACD/Index Name]
Acétate de (2S,3R,4R)-4-hydroxy-2-(4-méthoxybenzyl)-3-pyrrolidinyle [French] [ACD/IUPAC Name]
Anisomycin [Wiki]
More...

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

074BVA859D [DBID]
AI3-50846 [DBID]
BRN 0020705 [DBID]
C11281 [DBID]
NCI60_001006 [DBID]
NCIMech_000436 [DBID]
NSC 147340 [DBID]
NSC 76712 [DBID]
Prestwick_720 [DBID]
Prestwick0_000412 [DBID]
More...
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 72 mg kg-1, SCU-RAT LD50 230 mg kg-1, ORL-MUS LD50 148 mg kg-1, IVN-MUS LD50 10 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.2±0.1 g/cm3
Boiling Point: 398.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 194.9±27.9 °C
Index of Refraction: 1.558
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.21
Polar Surface Area: 68 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 218.7±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    MP  (exp database):  140.5 deg C
    Subcooled liquid VP: 5.1E-007 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):  5.965e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6550 mg/L (28 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1109e+005 mg/L
    Wat Sol (Exper. database match) =  6550.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -12.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2946
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6913
   Biowin6 (MITI Non-Linear Model):   0.4008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8317
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.8E-005 Pa (5.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  3.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2463 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.02
      Log Koc:  1.741 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.338E+011  hours   (5.573E+009 days)
    Half-Life from Model Lake : 1.459E+012  hours   (6.08E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.41e-007       2.05         1000       
   Water     37              360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr




                    

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