ChemSpider 2D Image | (2E)-1-(3,4-Dichlorophenyl)-N-(1-phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)-2-pyrrolidinimine | C27H22Cl2N4

(2E)-1-(3,4-Dichlorophenyl)-N-(1-phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)-2-pyrrolidinimine

  • Molecular FormulaC27H22Cl2N4
  • Average mass473.396 Da
  • Monoisotopic mass472.122162 Da
  • ChemSpider ID1631934

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3,4-Dichlorophényl)-N-(1-phényl-2,3-dihydro-1H-pyrrolo[2,3-b]quinoléin-4-yl)-2-pyrrolidinimine [French] [ACD/IUPAC Name]
(2E)-1-(3,4-Dichlorophenyl)-N-(1-phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)-2-pyrrolidinimine [ACD/IUPAC Name]
(2E)-1-(3,4-Dichlorphenyl)-N-(1-phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]chinolin-4-yl)-2-pyrrolidinimin [German] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]quinolin-4-amine, N-[(2E)-1-(3,4-dichlorophenyl)-2-pyrrolidinylidene]-2,3-dihydro-1-phenyl- [ACD/Index Name]
N-[1-(3,4-dichlorophenyl)-2-pyrrolidinylidene]-1-phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-amine

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

AE-848/31926048 [DBID]
BAS 00232398 [DBID]
CBDivE_016107 [DBID]
ZINC02825927 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 679.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.0±34.3 °C
Index of Refraction: 1.710
Molar Refractivity: 134.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 3387.13
ACD/KOC (pH 5.5): 8436.06
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10425.46
ACD/KOC (pH 7.4): 25965.85
Polar Surface Area: 32 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 345.4±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) =  8.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-010 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):  3.712e-005
       log Kow used: 8.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.756E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.73  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1348
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4322  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4824  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6469
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5721
 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-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 19.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  2.15E+007 
   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 = 378.9931 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.320 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    :  1.204E+008
      Log Koc:  8.080 

 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 = 2.440 (BCF = 275.5)
       log Kow used: 8.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.493E+009  hours   (3.539E+008 days)
    Half-Life from Model Lake : 9.265E+010  hours   (3.86E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00114         0.677        1000       
   Water     0.649           4.32e+003    1000       
   Soil      47.6            8.64e+003    1000       
   Sediment  51.8            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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