ChemSpider 2D Image | (9S,12S,15S)-9-Amino-12-(2-amino-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 | C23H26N4O7

(9S,12S,15S)-9-Amino-12-(2-amino-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 FormulaC23H26N4O7
  • Average mass470.475 Da
  • Monoisotopic mass470.180145 Da
  • ChemSpider ID115505
  • defined stereocentres - 3 of 3 defined stereocentres


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(9S,12S,15S)-9-Amino-12-(2-amino-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]
(9S,12S,15S)-9-Amino-12-(2-amino-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]
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-2-oxoethyl)-4-methoxy-10,13-dioxo-, (9S,12S,15S)- [ACD/Index Name]
Acide (9S,12S,15S)-9-amino-12-(2-amino-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]
(9S-(9R',12R',15R'))-9-AMINO-12-(2-AMINO-2-OXOETHYL)-4-METHOXY-10,13-DIOXO-2-OXA-11,14-DIAZATRICYCLO(15.2.2.1(3,7))DOCOSA- 3,5,7(22),17,19,20-HEXAENE-15-CARBOXYLIC ACID
(9S,12S,15S)-9-Amino-12-carbamoylmethyl-4-methoxy-10,13-dioxo-2-oxa-11,14-diaza-tricyclo[15.2.2.1*3,7*]docosa-1(20),3,5,7(22),17(21),18-hexaene-15-carboxylic acid
107140-32-9 [RN]
2-Oxa-11,14-diazatricyclo(15.2.2.1(3,7))docosa-3,5,7(22),17,19,20-hexaene-15-carboxylic acid, 9-amino-12-(2-amino-2-oxoethyl)-4-methoxy-10,13-dioxo-, (9S-(9R*,12R*,15R*))-
Of 4949-III
of4949-iii
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 914.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.3±3.0 kJ/mol
Flash Point: 506.8±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.16
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 366.3±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  871.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-022  (Modified Grain method)
    Subcooled liquid VP: 3.58E-018 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):  13.02
       log Kow used: -0.58 (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 :   1.07E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.324E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -25.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7537
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1199  (months      )
   Biowin4 (Primary Survey Model) :   4.2313  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3305
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9943
 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):  4.77E-016 Pa (3.58E-018 mm Hg)
  Log Koa (Koawin est  ): 24.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E+009 
       Octanol/air (Koa) model:  1.48E+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 = 122.3130 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 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    :  6.668E+004
      Log Koc:  4.824 

 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: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+024  hours   (4.945E+022 days)
    Half-Life from Model Lake : 1.295E+025  hours   (5.395E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.82e-009       2.1          1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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