ChemSpider 2D Image | Cyanine | C29H35N2

Cyanine

  • Molecular FormulaC29H35N2
  • Average mass411.601 Da
  • Monoisotopic mass411.279480 Da
  • ChemSpider ID61530
  • Charge - Charge


More details:






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

1-(3-Methylbutyl)-4-{(Z)-[1-(3-methylbutyl)-4(1H)-chinolinyliden]methyl}chinolinium [German] [ACD/IUPAC Name]
1-(3-Méthylbutyl)-4-{(Z)-[1-(3-méthylbutyl)-4(1H)-quinoléinylidène]méthyl}quinoléinium [French] [ACD/IUPAC Name]
1-(3-Methylbutyl)-4-{(Z)-[1-(3-methylbutyl)-4(1H)-quinolinylidene]methyl}quinolinium [ACD/IUPAC Name]
1-(3-Methylbutyl)-4-{[1-(3-methylbutyl)-4(1H)-chinolinyliden]methyl}chinolinium [German] [ACD/IUPAC Name]
1-(3-Méthylbutyl)-4-{[1-(3-méthylbutyl)-4(1H)-quinoléinylidène]méthyl}quinoléinium [French] [ACD/IUPAC Name]
1-(3-Methylbutyl)-4-{[1-(3-methylbutyl)-4(1H)-quinolinylidene]methyl}quinolinium [ACD/IUPAC Name]
Cyanine [Wiki]
Quinolinium, 1-(3-methylbutyl)-4-[(Z)-[1-(3-methylbutyl)-4(1H)-quinolinylidene]methyl]- [ACD/Index Name]
Quinolinium, 1-(3-methylbutyl)-4-[[1-(3-methylbutyl)-4(1H)-quinolinylidene]methyl]- [ACD/Index Name]
67879-79-2 [RN]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
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: 7 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  9.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-011  (Modified Grain method)
    Subcooled liquid VP: 9.93E-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):  2.432e-005
       log Kow used: 9.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.40  (KowWin est)
  Log Kaw used:  -5.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3463
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0348  (months      )
   Biowin4 (Primary Survey Model) :   2.9659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3985
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9597
 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):  1.32E-006 Pa (9.93E-009 mm Hg)
  Log Koa (Koawin est  ): 15.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.6797 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.863E+007
      Log Koc:  7.587 

 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 = 1.521 (BCF = 33.22)
       log Kow used: 9.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.622E+004  hours   (1093 days)
    Half-Life from Model Lake : 2.862E+005  hours   (1.193E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00209         0.206        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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