ChemSpider 2D Image | Blasticidin S | C17H26N8O5

Blasticidin S

  • Molecular FormulaC17H26N8O5
  • Average mass422.439 Da
  • Monoisotopic mass422.202606 Da
  • ChemSpider ID148673
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2(1H)-Pyrimidinone, 4-amino-1-[4-[[(3S)-3-amino-5-[[(E)-aminoiminomethyl]methylamino]-1-oxopentyl]amino]-2,3,4-trideoxy-β-D-erythro-hex-2-enopyranuronosyl]- [ACD/Index Name]
2079-00-7 [RN]
4-Amino-1-(4-{[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-trideoxy-β-D-erythro-hex-2-enopyranuronosyl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-(4-{[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-trideoxy-β-D-erythro-hex-2-enopyranuronosyl)pyrimidin-2(1H)-one
4-Amino-1-(4-{[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-tridesoxy-β-D-erythro-hex-2-enopyranuronosyl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-(4-{[(3S)-3-amino-5-(N-méthylcarbamimidamido)pentanoyl]amino}-2,3,4-tridésoxy-β-D-érythro-hex-2-énopyranuronosyl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
Blasticidin S [Wiki]
(2S,3S,6R)-3-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
3513-03-9 [RN]
BLASTICIDIN-S
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.59
ACD/LogD (pH 5.5): -6.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 75.4±7.0 dyne/cm
Molar Volume: 261.9±7.0 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) =  -4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-016  (Modified Grain method)
    MP  (exp database):  235 dec deg C
    Subcooled liquid VP: 3.21E-014 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: -4.68 (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
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.727E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.68  (KowWin est)
  Log Kaw used:  -32.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6357
   Biowin2 (Non-Linear Model)     :   0.1218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0420
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0318
 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):  4.28E-012 Pa (3.21E-014 mm Hg)
  Log Koa (Koawin est  ): 27.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+005 
       Octanol/air (Koa) model:  8.65E+014 
   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 = 396.2507 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.435 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.174999 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.363 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    :  1461
      Log Koc:  3.165 

 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: -4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.299E+030  hours   (3.458E+029 days)
    Half-Life from Model Lake : 9.054E+031  hours   (3.772E+030 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       8.01e-021       0.439        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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