ChemSpider 2D Image | Cacotheline | C21H21N3O7

Cacotheline

  • Molecular FormulaC21H21N3O7
  • Average mass427.407 Da
  • Monoisotopic mass427.137939 Da
  • ChemSpider ID61696
  • defined stereocentres - 6 of 6 defined stereocentres


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[(4S,12S,13R,14S,19R,21S)-9-Nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid [ACD/IUPAC Name]
[(4S,12S,13R,14S,19R,21S)-9-Nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]essigsäure [German] [ACD/IUPAC Name]
[(4S,12S,13R,14S,19R,21S)-9-Nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]essigsäure (non-preferred name) [German] [ACD/IUPAC Name]
2,3-dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acid
209-215-6 [EINECS]
561-20-6 [RN]
Acide [(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trién-14-yl]acétique [French] [ACD/IUPAC Name]
Acide [(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trién-14-yl]acétique (non-preferred name) [French] [ACD/IUPAC Name]
Cacotheline
[561-20-6]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAO9DAZ037 [DBID]
AI3-18782 [DBID]
NSC 5069 [DBID]
UNII:BAO9DAZ037 [DBID]
UNII-BAO9DAZ037 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 695.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 111.0±6.0 kJ/mol
Flash Point: 374.6±31.5 °C
Index of Refraction: 1.710
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 82.9±5.0 dyne/cm
Molar Volume: 263.4±5.0 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) =  -3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-016  (Modified Grain method)
    MP  (exp database):  >300 deg C
    Subcooled liquid VP: 4.51E-013 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):  3907
       log Kow used: -3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5074e+005 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 :   2.44E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.20  (KowWin est)
  Log Kaw used:  -23.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0340
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1681  (months      )
   Biowin4 (Primary Survey Model) :   3.2087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1381
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9901
 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):  6.01E-011 Pa (4.51E-013 mm Hg)
  Log Koa (Koawin est  ): 19.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+004 
       Octanol/air (Koa) model:  1.55E+007 
   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 = 244.5272 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.081001 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.305 Min
   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    :  10
      Log Koc:  1.000 

 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: -3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.961E+021  hours   (2.067E+020 days)
    Half-Life from Model Lake : 5.412E+022  hours   (2.255E+021 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       1.59e-011       0.397        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




                    

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