ChemSpider 2D Image | 3-(9-Methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(1H)-yl)-N,N-dimethyl-1-propanamine | C19H21N5O3

3-(9-Methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(1H)-yl)-N,N-dimethyl-1-propanamine

  • Molecular FormulaC19H21N5O3
  • Average mass367.402 Da
  • Monoisotopic mass367.164429 Da
  • ChemSpider ID4508379

More details:

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

3-(9-Methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(1H)-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(9-Methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(1H)-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(9-Méthoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(1H)-yl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
Pyrazolo[3,4,5-kl]acridine-2(1H)-propanamine, 9-methoxy-N,N-dimethyl-5-nitro- [ACD/Index Name]
99009-20-8 [RN]
N,N-Dimethyl-9-methoxy-5-nitropyrazolo(3,4,5-kl)acridine-2(6H)-propanamine
PD 115,934
Pyrazolo(3,4,5-kl)acridine-2(6H)-propanamine, N,N-dimethyl-9-methoxy-5-nitro-
Pyrazoloacridine
PZA

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

AIDS160399 [DBID]
AIDS-160399 [DBID]
BRN 4211902 [DBID]
NCI60_003371 [DBID]
NCI60_008612 [DBID]
NCIMech_000572 [DBID]
NSC 366140 [DBID]
NSC627168 [DBID]
PD 115934 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.0±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.30
Polar Surface Area: 86 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 279.5±3.0 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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  5.768
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -16.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1942
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9047  (months      )
   Biowin4 (Primary Survey Model) :   2.9984  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9127
 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):  6.13E-007 Pa (4.6E-009 mm Hg)
  Log Koa (Koawin est  ): 19.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89 
       Octanol/air (Koa) model:  4.08E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.1288 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.741E+005
      Log Koc:  5.759 

 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 = 1.494 (BCF = 31.19)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+015  hours   (4.496E+013 days)
    Half-Life from Model Lake : 1.177E+016  hours   (4.905E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.58e-009       1.36         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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