ChemSpider 2D Image | leucosolenamine A | C17H17N7O4

leucosolenamine A

  • Molecular FormulaC17H17N7O4
  • Average mass383.361 Da
  • Monoisotopic mass383.134216 Da
  • ChemSpider ID17214447

More details:

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2,4(1H,3H)-Pyrimidinedione, 5-amino-6-[[(4Z)-5-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-2-imino-4H-imidazol-4-ylidene]amino]-1,3-dimethyl- [ACD/Index Name]
5-Amino-6-{(Z)-[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-4H-imidazol-4-yliden]amino}-1,3-dimethyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Amino-6-{(Z)-[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-4H-imidazol-4-ylidene]amino}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-Amino-6-{(Z)-[2-amino-5-(1,3-benzodioxol-5-ylméthyl)-4H-imidazol-4-ylidène]amino}-1,3-diméthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-amino-6-{[(4Z)-5-(1,3-benzodioxol-5-ylmethyl)-2-imino-2,3-dihydro-4H-imidazol-4-ylidene]amino}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
leucosolenamine A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 502.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.6±32.9 °C
Index of Refraction: 1.784
Molar Refractivity: 95.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.80
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.86
Polar Surface Area: 146 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 74.8±7.0 dyne/cm
Molar Volume: 227.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-014  (Modified Grain method)
    Subcooled liquid VP: 7E-012 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):  22.22
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -19.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0374
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1853  (months      )
   Biowin4 (Primary Survey Model) :   3.4236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0151
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6822
 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):  9.33E-010 Pa (7E-012 mm Hg)
  Log Koa (Koawin est  ): 21.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+003 
       Octanol/air (Koa) model:  1.34E+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 = 144.9889 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  7628
      Log Koc:  3.882 

 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 = 1.321 (BCF = 20.96)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.002E+017  hours   (2.501E+016 days)
    Half-Life from Model Lake : 6.548E+018  hours   (2.728E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.65e-009       1.75         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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