ChemSpider 2D Image | Acmimycin | C15H26N2O7

Acmimycin

  • Molecular FormulaC15H26N2O7
  • Average mass346.376 Da
  • Monoisotopic mass346.174011 Da
  • ChemSpider ID111484

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-4-Methoxy-2-methyl-6,8-bis(methylamino)-5a,6,7,8,9,9a-hexahydro-2H-pyrano[2,3-b][1,4]benzodioxin-4a,7,9(10aH)-triol [German] [ACD/IUPAC Name]
(2R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-4-Methoxy-2-methyl-6,8-bis(methylamino)-5a,6,7,8,9,9a-hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4a,7,9(10aH)-triol [ACD/IUPAC Name]
(2R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-4-Méthoxy-2-méthyl-6,8-bis(méthylamino)-5a,6,7,8,9,9a-hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4a,7,9(10aH)-triol [French] [ACD/IUPAC Name]
2H-Pyrano[2,3-b][1,4]benzodioxin-4a,7,9(10aH)-triol, 5a,6,7,8,9,9a-hexahydro-4-methoxy-2-methyl-6,8-bis(methylamino)-, (2R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)- [ACD/Index Name]
95041-97-7 [RN]
Acmimycin
Spenolimycin
2H-Pyrano(2,3-b)(1,4)benzodioxin-4a,7,9(10aH)-triol, 5a,6,7,8,9,9a-hexahydro-4-methoxy-2-methyl-6,8-bis(methylamino)-, (2R-(2α,4aβ,5aβ,6β,7β,8β,9α,9aα,10β))-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 592.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.4±6.0 kJ/mol
Flash Point: 312.2±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.77
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 122 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 250.2±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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-010 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):  1e+006
       log Kow used: -1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.930E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -20.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3656
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2514
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 18.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  1.44E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 390.5459 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.719 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+019  hours   (4.549E+017 days)
    Half-Life from Model Lake : 1.191E+020  hours   (4.963E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.32e-011       0.579        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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