ChemSpider 2D Image | 6-[(4-Nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoic acid | C12H14N4O4S

6-[(4-Nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoic acid

  • Molecular FormulaC12H14N4O4S
  • Average mass310.329 Da
  • Monoisotopic mass310.073578 Da
  • ChemSpider ID3780389

More details:






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

6-[(4-Nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoic acid [ACD/IUPAC Name]
6-[(4-Nitro-2,1,3-benzothiadiazol-5-yl)amino]hexansäure [German] [ACD/IUPAC Name]
Acide 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]- [ACD/Index Name]
385421-05-6 [RN]
6-(4-Nitro-benzo[1,2,5]thiadiazol-5-ylamino)-hexanoic acid
AC1NE8DH
AGN-PC-0LDQWZ
CHEMBL1471712
HMS2552P14
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0079416 [DBID]
MLS000590401 [DBID]
SMR000217433 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 556.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.5±28.7 °C
Index of Refraction: 1.691
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 8.73
ACD/KOC (pH 5.5): 95.75
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.53
Polar Surface Area: 149 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 77.9±3.0 dyne/cm
Molar Volume: 207.9±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-010  (Modified Grain method)
    Subcooled liquid VP: 4.42E-008 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):  161.8
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  308.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -11.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1337
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1117
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4701
 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):  5.89E-006 Pa (4.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.509 
       Octanol/air (Koa) model:  78.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6842 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.3
      Log Koc:  2.518 

 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: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.449E+010  hours   (1.437E+009 days)
    Half-Life from Model Lake : 3.763E+011  hours   (1.568E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       6.95e-006       12.4         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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