ChemSpider 2D Image | (2S,5S)-9-[(1S,2S)-2,3-Dihydroxy-1-(1H-indol-3-yl)propyl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one | C28H34N4O4

(2S,5S)-9-[(1S,2S)-2,3-Dihydroxy-1-(1H-indol-3-yl)propyl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one

  • Molecular FormulaC28H34N4O4
  • Average mass490.594 Da
  • Monoisotopic mass490.257996 Da
  • ChemSpider ID9213471

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5S)-9-[(1S,2S)-2,3-Dihydroxy-1-(1H-indol-3-yl)propyl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-on [German] [ACD/IUPAC Name]
(2S,5S)-9-[(1S,2S)-2,3-Dihydroxy-1-(1H-indol-3-yl)propyl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [ACD/IUPAC Name]
(2S,5S)-9-[(1S,2S)-2,3-Dihydroxy-1-(1H-indol-3-yl)propyl]-5-(hydroxyméthyl)-2-isopropyl-1-méthyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [French] [ACD/IUPAC Name]
3H-1,4-Diazonino[7,6,5-cd]indol-3-one, 9-[(1S,2S)-2,3-dihydroxy-1-(1H-indol-3-yl)propyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- [ACD/Index Name]
Cytoblastin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 875.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.3±3.0 kJ/mol
Flash Point: 483.1±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 141.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.56
ACD/KOC (pH 5.5): 248.06
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.56
ACD/KOC (pH 7.4): 248.07
Polar Surface Area: 125 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 379.4±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  780.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-024  (Modified Grain method)
    Subcooled liquid VP: 4.59E-021 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):  0.5197
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  884.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -23.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1044
   Biowin2 (Non-Linear Model)     :   0.7346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1362  (months      )
   Biowin4 (Primary Survey Model) :   3.3086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1983
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8145
 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):  6.12E-019 Pa (4.59E-021 mm Hg)
  Log Koa (Koawin est  ): 25.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+012 
       Octanol/air (Koa) model:  9.46E+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 = 265.6121 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.994 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    :  4.227E+005
      Log Koc:  5.626 

 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 = 0.534 (BCF = 3.419)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.245E+021  hours   (3.019E+020 days)
    Half-Life from Model Lake : 7.903E+022  hours   (3.293E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.000606        0.966        1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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