ChemSpider 2D Image | Sudan Black B | C29H24N6

Sudan Black B

  • Molecular FormulaC29H24N6
  • Average mass456.541 Da
  • Monoisotopic mass456.206238 Da
  • ChemSpider ID55272
  • Double-bond stereo - Double-bond stereo

More details:

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

Sudan Black B [Wiki]
1H-Perimidine, 2,3-dihydro-2,2-dimethyl-6-[(E)-2-[4-[(E)-2-phenyldiazenyl]-1-naphthalenyl]diazenyl]- [ACD/Index Name]
2,2-Dimethyl-6-[(E)-{4-[(E)-phenyldiazenyl]-1-naphthyl}diazenyl]-2,3-dihydro-1H-perimidin [German] [ACD/IUPAC Name]
2,2-Dimethyl-6-[(E)-{4-[(E)-phenyldiazenyl]-1-naphthyl}diazenyl]-2,3-dihydro-1H-perimidine [ACD/IUPAC Name]
2,2-Diméthyl-6-[(E)-{4-[(E)-phényldiazényl]-1-naphtyl}diazényl]-2,3-dihydro-1H-périmidine [French] [ACD/IUPAC Name]
224-087-1 [EINECS]
4197-25-5 [RN]
Ceres Black BN

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

199664_SIAL [DBID]
AI3-51681 [DBID]
AIDS011361 [DBID]
AIDS-011361 [DBID]
BRN 0723248 [DBID]
C.I. 26150 [DBID]
CI 26150 [DBID]
NSC 11239 [DBID]
NSC11239 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 726.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.9±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 139.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 203625.95
ACD/KOC (pH 5.5): 219376.86
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 204356.11
ACD/KOC (pH 7.4): 220163.48
Polar Surface Area: 74 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 359.7±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) =  8.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-015  (Modified Grain method)
    Subcooled liquid VP: 4.07E-012 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):  1.155e-006
       log Kow used: 8.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6223e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.063E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.81  (KowWin est)
  Log Kaw used:  -11.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4768
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7182  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8533
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5216
 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):  5.43E-010 Pa (4.07E-012 mm Hg)
  Log Koa (Koawin est  ): 20.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E+003 
       Octanol/air (Koa) model:  9.1E+007 
   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 = 183.8694 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 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    :  2.496E+007
      Log Koc:  7.397 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.937E+010  hours   (1.224E+009 days)
    Half-Life from Model Lake : 3.204E+011  hours   (1.335E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00429         1.4          1000       
   Water     0.702           4.32e+003    1000       
   Soil      43.3            8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 1.17e+004 hr


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