ChemSpider 2D Image | caulerpin | C24H18N2O4

caulerpin

  • Molecular FormulaC24H18N2O4
  • Average mass398.411 Da
  • Monoisotopic mass398.126648 Da
  • ChemSpider ID4481120

  • Double-bond stereo - Double-bond stereo

More details:

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

5,12-Dihydroindolo[2',3':5,6]cycloocta[1,2-b]indole-6,13-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
caulerpin
Cycloocta(1,2-b:5,6-b')diindole-6,13-dicarboxylic acid, 5,12-dihydro-, dimethyl ester
Cycloocta[1,2-b:5,6-b']diindole-6,13-dicarboxylic acid, 5,12-dihydro-, dimethyl ester [ACD/Index Name]
dimethyl 5,12-dihydrocycloocta[1,2-b:5,6-b']diindole-6,13-dicarboxylate
Dimethyl 5,12-dihydroindolo[2',3':5,6]cycloocta[1,2-b]indole-6,13-dicarboxylate [ACD/IUPAC Name]
dimethyl 5,12-dihydroindolo[2',3':5,6]cycloocta[1,2-b]indole-6,13-dicarboxylate (non-preferred name)
Dimethyl-5,12-dihydroindolo[2',3':5,6]cycloocta[1,2-b]indol-6,13-dicarboxylat [German] [ACD/IUPAC Name]
26612-48-6 [RN]
5,12-Dihydro-cycloocta[1,2-b;5,6-b']diindole-6,13-dicarboxylic acid dimethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC719624 [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: 697.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.3±31.5 °C
Index of Refraction: 1.729
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2397.31
ACD/KOC (pH 5.5): 9127.20
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2406.25
ACD/KOC (pH 7.4): 9161.23
Polar Surface Area: 84 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 284.2±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-011  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  6.28
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.408E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -14.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4387
   Biowin2 (Non-Linear Model)     :   0.8450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0221
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4455
 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):  9.37E-007 Pa (7.03E-009 mm Hg)
  Log Koa (Koawin est  ): 17.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2 
       Octanol/air (Koa) model:  1.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.0236 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.440001 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.415 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.658E+004
      Log Koc:  4.753 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.733 (BCF = 54.01)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+013  hours   (5.997E+011 days)
    Half-Life from Model Lake :  1.57E+014  hours   (6.542E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       1.15e-007       0.832        1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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