ChemSpider 2D Image | N~6~,N~6~,3,4-Tetramethyl-3H-imidazo[4',5':3,4]cyclohepta[1,2-d]imidazole-2,6-diamine | C13H16N6

N6,N6,3,4-Tetramethyl-3H-imidazo[4',5':3,4]cyclohepta[1,2-d]imidazole-2,6-diamine

  • Molecular FormulaC13H16N6
  • Average mass256.306 Da
  • Monoisotopic mass256.143646 Da
  • ChemSpider ID35260

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

3H-Cyclohepta[1,2-d:3,4-d']diimidazole-2,6-diamine, N6,N6,3,4-tetramethyl- [ACD/Index Name]
N6,N6,3,4-Tetramethyl-3H-imidazo[4',5':3,4]cyclohepta[1,2-d]imidazol-2,6-diamin [German] [ACD/IUPAC Name]
N6,N6,3,4-Tetramethyl-3H-imidazo[4',5':3,4]cyclohepta[1,2-d]imidazole-2,6-diamine [ACD/IUPAC Name]
N6,N6,3,4-Tétraméthyl-3H-imidazo[4',5':3,4]cyclohepta[1,2-d]imidazole-2,6-diamine [French] [ACD/IUPAC Name]
3H-CYCLOHEPTA(1,2-d:4,5'-d')DIMIDAZOLE-2,6-DIAMINE, N(sup 6),N(sup 6),3,4-TETRAM
3H-Cyclohepta(1,2-d:4,5'-d')dimidazole-2,6-diamine, N(sup 6),N(sup 6),3,4-tetramethyl-
40451-47-6 [RN]
N(6),N(6),3,4-Tetramethyl-3H-cyclohepta(1,2-d:4,5-d')diimidazole-2,6-diamine
zoanthoxanthin
Zoanthoxanthine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1222242 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 459.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.9±31.5 °C
Index of Refraction: 1.718
Molar Refractivity: 73.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 72 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 185.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 6.1E-007 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):  136.1
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.023E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1865
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2430  (months      )
   Biowin4 (Primary Survey Model) :   3.0816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2726
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8689
 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):  8.13E-005 Pa (6.1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  44.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.571 
       Mackay model           :  0.747 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6432 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1976
      Log Koc:  3.296 

 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 = 1.288 (BCF = 19.42)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+010  hours   (7.584E+008 days)
    Half-Life from Model Lake : 1.986E+011  hours   (8.273E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       8.16e-007       0.322        1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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