ChemSpider 2D Image | (7R,8S,11S,14S)-14-Amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.1~2,6~]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid | C23H28N4O8

(7R,8S,11S,14S)-14-Amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

  • Molecular FormulaC23H28N4O8
  • Average mass488.490 Da
  • Monoisotopic mass488.190704 Da
  • ChemSpider ID113129

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(7R,8S,11S,14S)-14-Amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-carbonsäure [German] [ACD/IUPAC Name]
(7R,8S,11S,14S)-14-Amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid [ACD/IUPAC Name]
9,12-Diazatricyclo[14.3.1.12,6]heneicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid, 14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-, (7R,8S,11S,14S)- [ACD/Index Name]
Acide (7R,8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]hénicosa-1(20),2(21),3,5,16,18-hexaène-8-carboxylique [French] [ACD/IUPAC Name]
(7R,8S,11S,14S)-14-AMINO-11-[(2R)-3-AMINO-2-HYDROXYPROPYL]-5,7,17-TRIHYDROXY-10,13-DIOXO-9,12-DIAZATRICYCLO[14.3.1.1ì,?]HENICOSA-1(20),2,4,6(21),16,18-HEXAENE-8-CARBOXYLIC ACID
100296-21-7 [RN]
9,12-Diazatricyclo(14.3.1.12,6)heneicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid, 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-
Biphenomycin A
LL AF283α
LL-AF283α

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1006.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.9±3.0 kJ/mol
Flash Point: 562.7±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 122.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 11
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.75
ACD/LogD (pH 5.5): -5.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 228 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 344.6±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) =  -3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  927.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-029  (Modified Grain method)
    Subcooled liquid VP: 2.64E-025 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):  5166
       log Kow used: -3.07 (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
       Phenols-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.420E-033 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.07  (KowWin est)
  Log Kaw used:  -34.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.9194
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7826  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2957  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2799
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0119
 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):  3.52E-023 Pa (2.64E-025 mm Hg)
  Log Koa (Koawin est  ): 31.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+016 
       Octanol/air (Koa) model:  4.65E+018 
   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 = 180.4880 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  311.2
      Log Koc:  2.493 

 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: -3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+033  hours   (4.902E+031 days)
    Half-Life from Model Lake : 1.283E+034  hours   (5.347E+032 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       2.77e-010       1.42         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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