ChemSpider 2D Image | (5R,6R,8S)-6-(hydroxymethyl)-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-13,15(14H)-dione | C25H17N3O4

(5R,6R,8S)-6-(hydroxymethyl)-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-13,15(14H)-dione

  • Molecular FormulaC25H17N3O4
  • Average mass423.420 Da
  • Monoisotopic mass423.121918 Da
  • ChemSpider ID8107691
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(15R,16R,18S)-16-(Hydroxymethyl)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3,5-dion [German] [ACD/IUPAC Name]
(15R,16R,18S)-16-(Hydroxymethyl)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione [ACD/IUPAC Name]
(15R,16R,18S)-16-(Hydroxyméthyl)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaène-3,5-dione [French] [ACD/IUPAC Name]
(5R,6R,8S)-6-(hydroxymethyl)-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-13,15(14H)-dione
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-15,17(16H)-dione, 6,7,8,9-tetrahydro-7-(hydroxymethyl)-, (6R,7R,9S)- [ACD/Index Name]
16-hydroxymethyl-(15R,16R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaene-3,5-dione
16-hydroxymethyl-(15R,16R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5-dione
SCH-47112

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.958
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.63
ACD/KOC (pH 5.5): 1206.12
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.95
ACD/KOC (pH 7.4): 1200.35
Polar Surface Area: 85 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 86.7±7.0 dyne/cm
Molar Volume: 231.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-022  (Modified Grain method)
    Subcooled liquid VP: 4.83E-019 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):  0.1153
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.330E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -17.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0532
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9051  (months      )
   Biowin4 (Primary Survey Model) :   2.7805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3824
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1772
 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):  6.44E-017 Pa (4.83E-019 mm Hg)
  Log Koa (Koawin est  ): 20.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+010 
       Octanol/air (Koa) model:  2.11E+008 
   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 = 386.1482 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.943 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    :  568.6
      Log Koc:  2.755 

 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 = 1.507 (BCF = 32.13)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.252E+015  hours   (3.438E+014 days)
    Half-Life from Model Lake : 9.002E+016  hours   (3.751E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0185          0.665        1000       
   Water     13.8            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 1.66e+003 hr




                    

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