ChemSpider 2D Image | 1-(Isopropylamino)-3-(3-phenyl-4,5-dihydropyrazolo[4,3-a]carbazol-10(3H)-yl)-2-propanol | C25H28N4O

1-(Isopropylamino)-3-(3-phenyl-4,5-dihydropyrazolo[4,3-a]carbazol-10(3H)-yl)-2-propanol

  • Molecular FormulaC25H28N4O
  • Average mass400.516 Da
  • Monoisotopic mass400.226318 Da
  • ChemSpider ID571790

More details:

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

1-(Isopropylamino)-3-(3-phenyl-4,5-dihydropyrazolo[4,3-a]carbazol-10(3H)-yl)-2-propanol [ACD/IUPAC Name]
1-(Isopropylamino)-3-(3-phenyl-4,5-dihydropyrazolo[4,3-a]carbazol-10(3H)-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(Isopropylamino)-3-(3-phényl-4,5-dihydropyrazolo[4,3-a]carbazol-10(3H)-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(Isopropylamino)-3-(3-phenyl-4,5-dihydropyrazolo[4,3-a]carbazol-10(3H)-yl)propan-2-ol
Pyrazolo[4,3-a]carbazole-10(3H)-ethanol, 4,5-dihydro-α-[[(1-methylethyl)amino]methyl]-3-phenyl- [ACD/Index Name]
1-(3-phenyl-4,5-dihydropyrazolo[4,3-a]carbazol-10(3H)-yl)-3-(propan-2-ylamino)propan-2-ol
1-(3-phenyl-4,5-dihydropyrazolo[4,3-a]carbazol-10-yl)-3-(propan-2-ylamino)propan-2-ol
1-(isopropylamino)-3-(3-phenyl-4,5-dihydropyrazolo[4,3-a]carbazol-10-yl)propan-2-ol
1-Isopropylamino-3-(3-phenyl-4,5-dihydro-3H-2,3,10-triaza-cyclopenta[a]fluoren-10-yl)-propan-2-ol
371228-27-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_004621 [DBID]
MLS000039158 [DBID]
SMR000038513 [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: 648.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 345.8±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 119.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 7.59
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 21.03
ACD/KOC (pH 7.4): 83.13
Polar Surface Area: 55 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 318.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-015  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  0.3282
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.207E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -17.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1069
   Biowin2 (Non-Linear Model)     :   0.9243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3159
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2724
 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):  9.51E-011 Pa (7.13E-013 mm Hg)
  Log Koa (Koawin est  ): 22.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+004 
       Octanol/air (Koa) model:  5.32E+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 = 385.5013 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.977 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.68E+005
      Log Koc:  5.670 

 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 = 2.135 (BCF = 136.3)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.067E+016  hours   (1.278E+015 days)
    Half-Life from Model Lake : 3.346E+017  hours   (1.394E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       5.44e-007       0.666        1000       
   Water     9.93            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.97            8.1e+003     0          
     Persistence Time: 2e+003 hr

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