ChemSpider 2D Image | 12-(2-Hydroxyethyl)-2-isopropoxy-7,12,13,14-tetrahydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(6H)-one | C27H26N2O3

12-(2-Hydroxyethyl)-2-isopropoxy-7,12,13,14-tetrahydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(6H)-one

  • Molecular FormulaC27H26N2O3
  • Average mass426.507 Da
  • Monoisotopic mass426.194336 Da
  • ChemSpider ID7999534

More details:

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

12-(2-Hydroxyethyl)-2-isopropoxy-7,12,13,14-tetrahydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(6H)-on [German] [ACD/IUPAC Name]
12-(2-Hydroxyethyl)-2-isopropoxy-7,12,13,14-tetrahydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(6H)-one [ACD/IUPAC Name]
12-(2-Hydroxyéthyl)-2-isopropoxy-7,12,13,14-tétrahydronaphto[2,1-a]pyrrolo[3,4-c]carbazol-5(6H)-one [French] [ACD/IUPAC Name]
Naphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(6H)-one, 7,12,13,14-tetrahydro-12-(2-hydroxyethyl)-2-(1-methylethoxy)- [ACD/Index Name]
12-(2-hydroxyethyl)-2-(propan-2-yloxy)-7,12,13,14-tetrahydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(6H)-one
2-Isopropoxy-12-(2-hydroxyethyl)-13,14-dihydronaphthol[2,1-a]pyrrolo[3,4-c]carbazole-5-one
3-(2-Hydroxyethyl)-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
475471-77-3 [RN]
5-oxo dihydronaphthylcarbazole analogue, 16
CEP-6331
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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: 709.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 383.0±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2181.19
ACD/KOC (pH 5.5): 8539.51
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2181.19
ACD/KOC (pH 7.4): 8539.51
Polar Surface Area: 63 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 310.6±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-018  (Modified Grain method)
    Subcooled liquid VP: 1.13E-015 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):  0.001976
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037279 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.635E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -16.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9494
   Biowin2 (Non-Linear Model)     :   0.8744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8998  (months      )
   Biowin4 (Primary Survey Model) :   3.2193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2192
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6878
 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):  1.51E-013 Pa (1.13E-015 mm Hg)
  Log Koa (Koawin est  ): 22.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+007 
       Octanol/air (Koa) model:  6.67E+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 = 237.2619 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   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    :  3.308E+004
      Log Koc:  4.520 

 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 = 3.082 (BCF = 1207)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+015  hours   (9.726E+013 days)
    Half-Life from Model Lake : 2.546E+016  hours   (1.061E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0021          1.08         1000       
   Water     3.21            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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