ChemSpider 2D Image | Pyrazoloacridine | C19H21N5O3

Pyrazoloacridine

  • Molecular FormulaC19H21N5O3
  • Average mass367.402 Da
  • Monoisotopic mass367.164429 Da
  • ChemSpider ID10664646

More details:

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

Pyrazoloacridine
(3-(9-METHOXY-5-NITRO-6H-PYRAZOLO(3,4,5-KL)ACRIDIN-2-YL)-PROPYL)-DIMETHYL-AMINE
(3-{4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.0²,?.0¹³,¹?]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl}propyl)dimethylamine
3-(9-Methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(6H)-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(9-Methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(6H)-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(9-Méthoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(6H)-yl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(9-methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(6H)-yl)-N,N-dimethylpropan-1-amine
99009-20-8 [RN]
L24XJN68OW
MFCD00667221
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 584.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.2±30.1 °C
Index of Refraction: 1.684
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 3.68
ACD/KOC (pH 7.4): 23.79
Polar Surface Area: 88 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 264.5±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-011  (Modified Grain method)
    Subcooled liquid VP: 3.77E-009 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):  3.088
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.851E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -13.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0395
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7698  (months      )
   Biowin4 (Primary Survey Model) :   2.8900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4252
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1905
 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):  5.03E-007 Pa (3.77E-009 mm Hg)
  Log Koa (Koawin est  ): 16.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97 
       Octanol/air (Koa) model:  3.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.6774 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.384E+004
      Log Koc:  4.141 

 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 = 1.739 (BCF = 54.79)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.817E+011  hours   (2.007E+010 days)
    Half-Life from Model Lake : 5.254E+012  hours   (2.189E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       4.13e-006       1.17         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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