ChemSpider 2D Image | 1,1''-Dimethyl-5'-nitro-1H,1''H-3,3':3',3''-terindol-2'(1'H)-one | C26H20N4O3

1,1''-Dimethyl-5'-nitro-1H,1''H-3,3':3',3''-terindol-2'(1'H)-one

  • Molecular FormulaC26H20N4O3
  • Average mass436.462 Da
  • Monoisotopic mass436.153534 Da
  • ChemSpider ID2222043

More details:

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

1,1''-Dimethyl-5'-nitro-1H,1''H-3,3':3',3''-terindol-2'(1'H)-on [German] [ACD/IUPAC Name]
1,1''-Dimethyl-5'-nitro-1H,1''H-3,3':3',3''-terindol-2'(1'H)-one [ACD/IUPAC Name]
1,1''-Diméthyl-5'-nitro-1H,1''H-3,3':3',3''-terindol-2'(1'H)-one [French] [ACD/IUPAC Name]
1H-Indol-2-one, 3,3-bis(1-methyl-1H-indol-3-yl)-5-nitro- [ACD/Index Name]
1,1''-dimethyl-5'-nitro-[3,3':3',3''-terindolin]-2'-one
1,1''-Dimethyl-5'-nitro-1H,1'H,1''H-[3,3';3',3'']terindol-2'-one
noname

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

Density: 1.4±0.1 g/cm3
Boiling Point: 693.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.2±31.5 °C
Index of Refraction: 1.731
Molar Refractivity: 124.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6203.46
ACD/KOC (pH 5.5): 18045.09
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6203.30
ACD/KOC (pH 7.4): 18044.62
Polar Surface Area: 85 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 312.2±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-016  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  0.0006599
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.630E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -16.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2609
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7987  (months      )
   Biowin4 (Primary Survey Model) :   3.1616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4721
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6798
 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):  7.56E-011 Pa (5.67E-013 mm Hg)
  Log Koa (Koawin est  ): 22.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E+004 
       Octanol/air (Koa) model:  5.06E+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 = 202.1337 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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    :  7.418E+006
      Log Koc:  6.870 

 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 = 3.753 (BCF = 5664)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.711E+015  hours   (7.128E+013 days)
    Half-Life from Model Lake : 1.866E+016  hours   (7.776E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       7.01e-006       1.27         1000       
   Water     3.01            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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