ChemSpider 2D Image | (3aR,5'R,10aS,11R,12S,13S,13aR)-2,2'-Diamino-11-(aminomethyl)-12-chloro-5'-hydroxy-3,3',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13, 4'-imidazol]-8-one | C17H22ClN9O2

(3aR,5'R,10aS,11R,12S,13S,13aR)-2,2'-Diamino-11-(aminomethyl)-12-chloro-5'-hydroxy-3,3',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13, 4'-imidazol]-8-one

  • Molecular FormulaC17H22ClN9O2
  • Average mass419.869 Da
  • Monoisotopic mass419.158508 Da
  • ChemSpider ID8020727

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3aR,5'R,10aS,11R,12S,13S,13aR)-2,2'-Diamino-11-(aminomethyl)-12-chloro-5'-hydroxy-3,3',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13, 4'-imidazol]-8-one [ACD/IUPAC Name]
Spiro[8H-cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13(10H),4'-[4H]imidazol]-8-one, 2,2'-diamino-11-(aminomethyl)-12-chloro-3,3',3a,5',10a,11,12,13a-octahydro-5'-hydroxy-, (3aR, 5'R,10aS,11R,12S,13S,13aR)- [ACD/Index Name]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 797.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 436.1±35.7 °C
Index of Refraction: 2.153
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: -2.48
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 172 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 140.2±7.0 dyne/cm
Molar Volume: 180.4±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) =  -5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-020  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  1e+006
       log Kow used: -5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.91  (KowWin est)
  Log Kaw used:  -31.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5911
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8041  (months      )
   Biowin4 (Primary Survey Model) :   3.2126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0888
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2485
 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):  4.48E-015 Pa (3.36E-017 mm Hg)
  Log Koa (Koawin est  ): 25.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E+008 
       Octanol/air (Koa) model:  1.43E+013 
   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 = 270.0087 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.522 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2861
      Log Koc:  3.457 

 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: -5.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+030  hours   (9.688E+028 days)
    Half-Life from Model Lake : 2.536E+031  hours   (1.057E+030 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       3.91e-016       0.951        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

Click to predict properties on the Chemicalize site


Advertisement