ChemSpider 2D Image | neodysiherbaine A | C11H17NO8

neodysiherbaine A

  • Molecular FormulaC11H17NO8
  • Average mass291.255 Da
  • Monoisotopic mass291.095428 Da
  • ChemSpider ID9635345

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2R,3aR,6R,7R,7aR)-2-[(2S)-2-Amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2R,3aR,6R,7R,7aR)-2-[(2S)-2-Amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid [ACD/IUPAC Name]
(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)
Acide (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyéthyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyrane-2-carboxylique [French] [ACD/IUPAC Name]
D-erythro-D-talo-Deconic acid, 2-amino-4,7:6,10-dianhydro-4-C-carboxy-2,3,5-trideoxy- [ACD/Index Name]
neodysiherbaine A
()-neodysiherbaine A
NDZ
neodysiherbaine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 620.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 329.1±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.19
ACD/LogD (pH 5.5): -4.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 84.6±3.0 dyne/cm
Molar Volume: 180.2±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) =  -5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-015  (Modified Grain method)
    Subcooled liquid VP: 7.27E-012 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: -5.04 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.04  (KowWin est)
  Log Kaw used:  -22.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3469
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3997  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3279  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7221
   Biowin6 (MITI Non-Linear Model):   0.1947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5816
 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):  9.69E-010 Pa (7.27E-012 mm Hg)
  Log Koa (Koawin est  ): 17.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+003 
       Octanol/air (Koa) model:  3.78E+004 
   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 =  96.0276 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.891E+020  hours   (2.871E+019 days)
    Half-Life from Model Lake : 7.518E+021  hours   (3.132E+020 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       1.52e-011       2.67         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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