ChemSpider 2D Image | Hydrolyzed Fumonisin B1 | C22H47NO5

Hydrolyzed Fumonisin B1

  • Molecular FormulaC22H47NO5
  • Average mass405.612 Da
  • Monoisotopic mass405.345428 Da
  • ChemSpider ID19979682

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,3S,5R,10R,12S,14S,15R,16R)-2-Amino-12,16-dimethyl-3,5,10,14,15-icosanepentol [ACD/IUPAC Name]
(2S,3S,5R,10R,12S,14S,15R,16R)-2-Amino-12,16-diméthyl-3,5,10,14,15-icosanepentol [French] [ACD/IUPAC Name]
(2S,3S,5R,10R,12S,14S,15R,16R)-2-Amino-12,16-dimethyl-3,5,10,14,15-icosanpentol [German] [ACD/IUPAC Name]
(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol
145040-09-1 [RN]
3,5,10,14,15-Eicosanepentol, 2-amino-12,16-dimethyl-, (2S,3S,5R,10R,12S,14S,15R,16R)- [ACD/Index Name]
Hydrolyzed Fumonisin B1
Aminopentol
AP1
HFB1
More...
  • Miscellaneous

    • Chemical Class:

      A pentol that is (3<stereo>S</stereo>,5<stereo>R</stereo>,10<stereo>R</stereo>,12<stereo>S</stereo>,14<stereo>S</stereo>,15<stereo>R</stereo>,16<stereo>R</stereo>)-12,16-dimethylicosane-3,5,10,14,15-p entol in which the <ital>pro</ital>-<stereo>S</stereo> hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the <element>O</element>-acyl bonds of fumonisin B<smallsu b>1</smallsub>. ChEBI CHEBI:62519
      A pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-p; entol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O -acyl bonds of fumonisin B1. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62519
      A pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-a cyl bonds of fumonisin B1. ChEBI CHEBI:62519

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.6±6.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.507
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -1.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 385.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-014  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  404.4
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6103
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4254  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2221  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4348
   Biowin6 (MITI Non-Linear Model):   0.2945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0257
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 13.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  4.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6600 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 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    :  2.595E+004
      Log Koc:  4.414 

 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 = 0.970 (BCF = 9.335)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.206E+009  hours   (2.586E+008 days)
    Half-Life from Model Lake :  6.77E+010  hours   (2.821E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.309           2.22         1000       
   Water     29              208          1000       
   Soil      70.6            416          1000       
   Sediment  0.111           1.87e+003    0          
     Persistence Time: 292 hr

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