ChemSpider 2D Image | N-Cyclohexyl-N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)glycinamide | C16H23N3O5S

N-Cyclohexyl-N2-(2-methyl-5-nitrophenyl)-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC16H23N3O5S
  • Average mass369.436 Da
  • Monoisotopic mass369.135834 Da
  • ChemSpider ID1094250

More details:

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

Acetamide, N-cyclohexyl-2-[(2-methyl-5-nitrophenyl)(methylsulfonyl)amino]- [ACD/Index Name]
N-Cyclohexyl-N2-(2-methyl-5-nitrophenyl)-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N2-(2-methyl-5-nitrophenyl)-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N-Cyclohexyl-N2-(2-méthyl-5-nitrophényl)-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N1-cyclohexyl-N2-(2-methyl-5-nitrophenyl)-N2-(methylsulfonyl)glycinamide
N-Cyclohexyl-2-[methanesulfonyl-(2-methyl-5-nitro-phenyl)-amino]-acetamide
N-CYCLOHEXYL-2-[N-(2-METHYL-5-NITROPHENYL)METHANESULFONAMIDO]ACETAMIDE

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

ZINC01130072 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.07
ACD/KOC (pH 5.5): 407.22
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.07
ACD/KOC (pH 7.4): 407.22
Polar Surface Area: 121 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 277.3±5.0 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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-009 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):  7.202
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  695.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.171E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5314
   Biowin2 (Non-Linear Model)     :   0.1858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0841  (months      )
   Biowin4 (Primary Survey Model) :   3.3432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2209
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2181
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  3.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6403 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  586.2
      Log Koc:  2.768 

 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 = 1.488 (BCF = 30.75)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.931E+008  hours   (3.721E+007 days)
    Half-Life from Model Lake : 9.743E+009  hours   (4.06E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00726         7.63         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement