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ChemSpider 2D Image | (−)-Dysiherbaine | C12H20N2O7

(−)-Dysiherbaine

  • Molecular FormulaC12H20N2O7
  • Average mass304.296 Da
  • Monoisotopic mass304.127045 Da
  • ChemSpider ID8015154

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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(−)-Dysiherbaine
(2R,3aR,6S,7R,7aR)-2-[(2S)-2-Amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2R,3aR,6S,7R,7aR)-2-[(2S)-2-Amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid [ACD/IUPAC Name]
(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)
Acide (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyéthyl]-6-hydroxy-7-(méthylamino)hexahydro-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-2,3,5,8-tetradeoxy-8-(methylamino)- [ACD/Index Name]
dysiherbaine
(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)-hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid
185245-55-0 [RN]
DYH

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

Density: 1.5±0.1 g/cm3
Boiling Point: 588.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.9±6.0 kJ/mol
Flash Point: 310.0±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -3.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 203.0±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) =  -5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-014  (Modified Grain method)
    Subcooled liquid VP: 3.85E-011 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: -5.84 (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 :   8.97E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.770E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.84  (KowWin est)
  Log Kaw used:  -24.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3358
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2353  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2229  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5558
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  5.13E-009 Pa (3.85E-011 mm Hg)
  Log Koa (Koawin est  ): 18.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  584 
       Octanol/air (Koa) model:  9.68E+005 
   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 = 177.1756 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 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: -5.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+023  hours   (4.744E+021 days)
    Half-Life from Model Lake : 1.242E+024  hours   (5.175E+022 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       1.18e-014       1.45         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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