ChemSpider 2D Image | Acid Blue 62 | C20H20N2O5S

Acid Blue 62

  • Molecular FormulaC20H20N2O5S
  • Average mass400.448 Da
  • Monoisotopic mass400.109283 Da
  • ChemSpider ID70453

More details:

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

1-Amino-4-(cyclohexylamino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid
1-Amino-4-(cyclohexylamino)-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid
1-Amino-4-(cyclohexylamino)-9,10-dioxo-9,10-dihydro-2-anthracenesulfonic acid [ACD/IUPAC Name]
1-Amino-4-(cyclohexylamino)-9,10-dioxo-9,10-dihydro-2-anthracensulfonsäure [German] [ACD/IUPAC Name]
1-Amino-4-(cyclohexylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
227-039-8 [EINECS]
2-Anthracenesulfonic acid, 1-amino-4-(cyclohexylamino)-9,10-dihydro-9,10-dioxo- [ACD/Index Name]
4368-56-3 [RN]
5617-28-7 [RN]
Acid Blue 62
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0D8T209T4M [DBID]
UNII:0D8T209T4M [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.695
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 78.9±3.0 dyne/cm
Molar Volume: 266.1±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-017  (Modified Grain method)
    Subcooled liquid VP: 1E-014 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):  0.009238
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1670.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.582E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -19.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1207
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1416  (months      )
   Biowin4 (Primary Survey Model) :   3.0304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3848
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9179
 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):  1.33E-012 Pa (1E-014 mm Hg)
  Log Koa (Koawin est  ): 22.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+006 
       Octanol/air (Koa) model:  5.36E+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 =  40.9914 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.131 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    :  39.24
      Log Koc:  1.594 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.583E+018  hours   (6.597E+016 days)
    Half-Life from Model Lake : 1.727E+019  hours   (7.197E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       6.79e-007       6.26         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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