ChemSpider 2D Image | (2S,3R,4E,6R)-4-(Hydroxyimino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1~2,6~.0~7,28~.0~8,13~.0~15,19~.0~20,27~.0~21,26~]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one | C27H22N4O4

(2S,3R,4E,6R)-4-(Hydroxyimino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

  • Molecular FormulaC27H22N4O4
  • Average mass466.488 Da
  • Monoisotopic mass466.164093 Da
  • ChemSpider ID9136854

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3R,4E,6R)-4-(Hydroxyimino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-on [German] [ACD/IUPAC Name]
(2S,3R,4E,6R)-4-(Hydroxyimino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one [ACD/IUPAC Name]
(2S,3R,4E,6R)-4-(Hydroxyimino)-3-méthoxy-2-méthyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaén-16-one [French] [ACD/IUPAC Name]
6,10-Epoxy-8H,16H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonine-8,16-dione, 6,7,9,10,17,18-hexahydro-7-methoxy-6-methyl-, 8-oxime, (6S,7R,8E,10R)- [ACD/Index Name]
Tan-1030A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 728.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 394.5±32.9 °C
Index of Refraction: 1.848
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1038.24
ACD/KOC (pH 5.5): 5019.57
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1038.12
ACD/KOC (pH 7.4): 5018.98
Polar Surface Area: 90 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 71.3±7.0 dyne/cm
Molar Volume: 280.8±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-020  (Modified Grain method)
    Subcooled liquid VP: 2.37E-017 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):  0.0313
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10004 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -19.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5536
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3750  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6312  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5927
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7013
 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):  3.16E-015 Pa (2.37E-017 mm Hg)
  Log Koa (Koawin est  ): 23.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+008 
       Octanol/air (Koa) model:  1.06E+011 
   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 = 396.9840 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.399 Min
   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    :  6.711E+004
      Log Koc:  4.827 

 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 = 2.423 (BCF = 264.5)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+018  hours   (8.119E+016 days)
    Half-Life from Model Lake : 2.126E+019  hours   (8.857E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0001          0.647        1000       
   Water     4.03            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.02            3.89e+004    0          
     Persistence Time: 8.07e+003 hr

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