ChemSpider 2D Image | 1-({2-Chloro-5-[(2-nitrophenyl)carbamoyl]phenyl}sulfonyl)-4-piperidinecarboxylic acid | C19H18ClN3O7S

1-({2-Chloro-5-[(2-nitrophenyl)carbamoyl]phenyl}sulfonyl)-4-piperidinecarboxylic acid

  • Molecular FormulaC19H18ClN3O7S
  • Average mass467.880 Da
  • Monoisotopic mass467.055389 Da
  • ChemSpider ID2199831

More details:

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

1-({2-Chlor-5-[(2-nitrophenyl)carbamoyl]phenyl}sulfonyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-({2-Chloro-5-[(2-nitrophenyl)carbamoyl]phenyl}sulfonyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-[[2-Chloro-5-[[(2-nitrophenyl)amino]carbonyl]phenyl]sulfonyl]-4-piperidinecarboxylic acid
4-Piperidinecarboxylic acid, 1-[[2-chloro-5-[[(2-nitrophenyl)amino]carbonyl]phenyl]sulfonyl]- [ACD/Index Name]
690681-34-6 [RN]
Acide 1-({2-chloro-5-[(2-nitrophényl)carbamoyl]phényl}sulfonyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-[(2-chloro-5-{[(2-nitrophenyl)amino]carbonyl}phenyl)sulfonyl]-4-piperidinecarboxylic acid
1-{2-CHLORO-5-[(2-NITROPHENYL)CARBAMOYL]BENZENESULFONYL}PIPERIDINE-4-CARBOXYLIC ACID

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 110.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 4.92
ACD/KOC (pH 5.5): 49.17
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 299.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-016  (Modified Grain method)
    Subcooled liquid VP: 2.38E-013 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):  1.522
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7861 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 :   2.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.443E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -17.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3202
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0994  (months      )
   Biowin4 (Primary Survey Model) :   3.4900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4046
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2700
 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):  3.17E-011 Pa (2.38E-013 mm Hg)
  Log Koa (Koawin est  ): 19.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+004 
       Octanol/air (Koa) model:  2.16E+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 =  28.7346 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.467 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    :  761.9
      Log Koc:  2.882 

 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: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.604E+015  hours   (2.335E+014 days)
    Half-Life from Model Lake : 6.113E+016  hours   (2.547E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.01e-005       8.93         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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