ChemSpider 2D Image | (2S,5S)-7-(3,4-Dihydro-2H-pyrrol-5-ylcarbonyl)-5-(hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one | C22H28N4O3

(2S,5S)-7-(3,4-Dihydro-2H-pyrrol-5-ylcarbonyl)-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 FormulaC22H28N4O3
  • Average mass396.483 Da
  • Monoisotopic mass396.216156 Da
  • ChemSpider ID170581

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,5S)-7-(3,4-Dihydro-2H-pyrrol-5-ylcarbonyl)-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)-7-(3,4-Dihydro-2H-pyrrol-5-ylcarbonyl)-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)-7-(3,4-Dihydro-2H-pyrrol-5-ylcarbonyl)-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, 7-[(3,4-dihydro-2H-pyrrol-5-yl)carbonyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- [ACD/Index Name]
156312-08-2 [RN]
3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 7-((3,4-dihydro-2H-pyrrol-5-yl)carbonyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S-(2R*,5R*))-
3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,7-[(3,4-dihydro-2H-pyrrol-5-yl)carbonyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)- (9CI)
Blastmycetin F

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 108.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.36
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.11
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 61.53
Polar Surface Area: 98 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 286.7±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-017  (Modified Grain method)
    Subcooled liquid VP: 9.57E-015 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):  0.3147
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2270.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -18.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7839
   Biowin2 (Non-Linear Model)     :   0.2868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0766  (months      )
   Biowin4 (Primary Survey Model) :   3.2318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0937
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1336
 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):  1.28E-012 Pa (9.57E-015 mm Hg)
  Log Koa (Koawin est  ): 21.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+006 
       Octanol/air (Koa) model:  1.57E+009 
   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 = 253.1595 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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    :  1.183E+004
      Log Koc:  4.073 

 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 = 1.265 (BCF = 18.39)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+017  hours   (5.044E+015 days)
    Half-Life from Model Lake : 1.321E+018  hours   (5.503E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       8.51e-006       1.01         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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