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ChemSpider 2D Image | 6'-Amino-4-sulfamoyl-1,1':3',1''-terphenyl-5'-carboxamide | C19H17N3O3S

6'-Amino-4-sulfamoyl-1,1':3',1''-terphenyl-5'-carboxamide

  • Molecular FormulaC19H17N3O3S
  • Average mass367.422 Da
  • Monoisotopic mass367.099060 Da
  • ChemSpider ID13176492

More details:

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

[1,1':3',1''-Terphenyl]-5'-carboxamide, 6'-amino-4-(aminosulfonyl)- [ACD/Index Name]
6'-Amino-4-sulfamoyl-1,1':3',1''-terphenyl-5'-carboxamid [German] [ACD/IUPAC Name]
6'-Amino-4-sulfamoyl-1,1':3',1''-terphenyl-5'-carboxamide [ACD/IUPAC Name]
6'-Amino-4-sulfamoyl-1,1':3',1''-terphényl-5'-carboxamide [French] [ACD/IUPAC Name]
2-Azanyl-5-Phenyl-3-(4-Sulfamoylphenyl)benzamide
3',1'']terphenyl-5'-carboxylic acid amide
4'-Amino-4''-sulfamoyl-[1,1'
4'-Amino-4''-sulfamoyl-[1,1';3',1'']terphenyl-5'-carboxylic acid amide
5TL
928656-16-0 [RN]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.9±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.84
ACD/KOC (pH 5.5): 262.63
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.80
ACD/KOC (pH 7.4): 262.07
Polar Surface Area: 138 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 269.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-015  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  48.19
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.076E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -16.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6771
   Biowin2 (Non-Linear Model)     :   0.5926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2201  (months      )
   Biowin4 (Primary Survey Model) :   3.4196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3216
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8412
 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):  4.79E-010 Pa (3.59E-012 mm Hg)
  Log Koa (Koawin est  ): 19.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+003 
       Octanol/air (Koa) model:  3.72E+006 
   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 =  10.1752 E-12 cm3/molecule-sec
      Half-Life =     1.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.614 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    :  1.864E+004
      Log Koc:  4.270 

 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 = 1.106 (BCF = 12.77)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.1E+015  hours   (1.292E+014 days)
    Half-Life from Model Lake : 3.382E+016  hours   (1.409E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.11e-006       25.2         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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