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Search term: 102062-36-2 (Found by approved synonym)
ChemSpider 2D Image | 3-[(4'-Amino-3,3',5,5'-tetramethyl-4-biphenylyl)amino]-1-propanesulfonic acid | C19H26N2O3S

3-[(4'-Amino-3,3',5,5'-tetramethyl-4-biphenylyl)amino]-1-propanesulfonic acid

  • Molecular FormulaC19H26N2O3S
  • Average mass362.486 Da
  • Monoisotopic mass362.166412 Da
  • ChemSpider ID10725469

More details:

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

102062-36-2 [RN]
1-Propanesulfonic acid, 3-[(4'-amino-3,3',5,5'-tetramethyl[1,1'-biphenyl]-4-yl)amino]- [ACD/Index Name]
3-({4'-amino-3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4-yl}amino)propane-1-sulfonic acid
3-[(4'-Amino-3,3',5,5'-tetramethyl-4-biphenylyl)amino]-1-propanesulfonic acid [ACD/IUPAC Name]
3-[(4'-Amino-3,3',5,5'-tetramethyl-4-biphenylyl)amino]-1-propansulfonsäure [German] [ACD/IUPAC Name]
Acide 3-[(4'-amino-3,3',5,5'-tétraméthyl-4-biphénylyl)amino]-1-propanesulfonique [French] [ACD/IUPAC Name]
102062-46-4 [RN]
3-((4'-Amino-3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4-yl)amino)propane-1-sulfonic acid
3,3',5,5'-Tetramethylbenzidine sulfate
3-{[4-(4-AMINO-3,5-DIMETHYLPHENYL)-2,6-DIMETHYLPHENYL]AMINO}PROPANE-1-SULFONIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 101.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 293.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-015  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.4398
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  712.35 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 :   5.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.153E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -14.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.9604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0214  (months      )
   Biowin4 (Primary Survey Model) :   3.0110  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3347
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5104
 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):  2.56E-010 Pa (1.92E-012 mm Hg)
  Log Koa (Koawin est  ): 17.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+004 
       Octanol/air (Koa) model:  3.18E+004 
   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 =  89.5731 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 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    :  7588
      Log Koc:  3.880 

 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: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.199E+013  hours   (9.161E+011 days)
    Half-Life from Model Lake : 2.399E+014  hours   (9.994E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000224        2.87         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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