ChemSpider 2D Image | (1S,5S)-7-Carbamoyl-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene | C10H15N4O5

(1S,5S)-7-Carbamoyl-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene

  • Molecular FormulaC10H15N4O5
  • Average mass271.249 Da
  • Monoisotopic mass271.103699 Da
  • ChemSpider ID5634107

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,5S)-7-Carbamoyl-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en [German] [ACD/IUPAC Name]
(1S,5S)-7-Carbamoyl-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene [ACD/IUPAC Name]
(1S,5S)-7-Carbamoyl-3-méthyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ène [French] [ACD/IUPAC Name]
3-Azoniabicyclo[3.3.1]non-6-ene, 7-(aminocarbonyl)-3-methyl-1,5-dinitro-, (1S,5S)- [ACD/Index Name]

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

ZINC04614231 [DBID]

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

Density:
Boiling Point: 528.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.6±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 34.98
Polar Surface Area: 139 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-016  (Modified Grain method)
    Subcooled liquid VP: 1.73E-013 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):  2.205e+005
       log Kow used: -3.27 (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
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.899E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.27  (KowWin est)
  Log Kaw used:  -25.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2554
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8665  (months      )
   Biowin4 (Primary Survey Model) :   3.0669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1584
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5460
 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):  2.31E-011 Pa (1.73E-013 mm Hg)
  Log Koa (Koawin est  ): 22.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+005 
       Octanol/air (Koa) model:  5.43E+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 =  30.8996 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.154 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  2056
      Log Koc:  3.313 

 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: -3.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+024  hours   (6.775E+022 days)
    Half-Life from Model Lake : 1.774E+025  hours   (7.391E+023 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       6.29e-014       6.18         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

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