ChemSpider 2D Image | 9-Amino-12-(2-amino-1-hydroxy-2-oxoethyl)-4-methoxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxylic acid | C23H26N4O8

9-Amino-12-(2-amino-1-hydroxy-2-oxoethyl)-4-methoxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxylic acid

  • Molecular FormulaC23H26N4O8
  • Average mass486.474 Da
  • Monoisotopic mass486.175049 Da
  • ChemSpider ID143512

More details:

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

2-Oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-3,5,7(22),17,19,20-hexaene-15-carboxylic acid, 9-amino-12-(2-amino-1-hydroxy-2-oxoethyl)-4-methoxy-10,13-dioxo- [ACD/Index Name]
9-Amino-12-(2-amino-1-hydroxy-2-oxoethyl)-4-methoxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaen-15-carbonsäure [German] [ACD/IUPAC Name]
9-Amino-12-(2-amino-1-hydroxy-2-oxoethyl)-4-methoxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxylic acid [ACD/IUPAC Name]
Acide 9-amino-12-(2-amino-1-hydroxy-2-oxoéthyl)-4-méthoxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaène-15-carboxylique [French] [ACD/IUPAC Name]
2-Oxa-11,14-diazatricyclo(15.2.2.1(sup 3,7))docosa-3,5,7(22),17,19,20-hexaene-15-carboxylic acid, 9-amino-12-(2-amino-1-hydroxy-2-oxoethyl)-10,13-dioxo-4-methoxy-, (9S-(9R*,12R*(S*),15R*))-
93375-51-0 [RN]
Of 4949I
Of 4949-I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 934.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.4±3.0 kJ/mol
Flash Point: 518.7±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.19
ACD/LogD (pH 5.5): -4.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 361.8±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) =  -1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  903.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-027  (Modified Grain method)
    Subcooled liquid VP: 1.72E-023 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):  29.68
       log Kow used: -1.11 (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 :   1.67E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.247E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.11  (KowWin est)
  Log Kaw used:  -26.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.9048
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2445  (months      )
   Biowin4 (Primary Survey Model) :   4.3376  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3440
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0533
 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):  2.29E-021 Pa (1.72E-023 mm Hg)
  Log Koa (Koawin est  ): 25.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+015 
       Octanol/air (Koa) model:  2.79E+012 
   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 = 139.5818 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 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    :  3404
      Log Koc:  3.532 

 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: -1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.733E+024  hours   (3.222E+023 days)
    Half-Life from Model Lake : 8.436E+025  hours   (3.515E+024 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       0.000318        1.84         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement