ChemSpider 2D Image | 2-Methyl-N-{[4-(nitrooxy)cyclohexyl]methyl}alaninamide | C11H21N3O4

2-Methyl-N-{[4-(nitrooxy)cyclohexyl]methyl}alaninamide

  • Molecular FormulaC11H21N3O4
  • Average mass259.302 Da
  • Monoisotopic mass259.153198 Da
  • ChemSpider ID112687

More details:

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

2-Methyl-N-{[4-(nitrooxy)cyclohexyl]methyl}alaninamid [German] [ACD/IUPAC Name]
2-Methyl-N-{[4-(nitrooxy)cyclohexyl]methyl}alaninamide [ACD/IUPAC Name]
2-Méthyl-N-{[4-(nitrooxy)cyclohexyl]méthyl}alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-amino-2-methyl-N-[[4-(nitrooxy)cyclohexyl]methyl]- [ACD/Index Name]
146086-81-9 [RN]
BM 12.1200
BM-12.1200
Propanamide, 2-amino-2-methyl-N-((4-(nitrooxy)cyclohexyl)methyl)-, trans-
PROPANAMIDE,2-AMINO-2-METHYL-N-[[TRANS-4-(NITROOXY)CYCLOHEXYL]METHYL]-
trans-2-Amino-2-methyl-N-(4-nitroxycyclohexylmethyl)propionamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 429.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.7±24.0 °C
Index of Refraction: 1.512
Molar Refractivity: 66.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 28.89
Polar Surface Area: 110 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 220.2±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-007  (Modified Grain method)
    Subcooled liquid VP: 7.87E-006 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):  720.3
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2583e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -10.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8041
   Biowin2 (Non-Linear Model)     :   0.8029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3223
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4230
 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):  0.00105 Pa (7.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0936 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6441 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1694
      Log Koc:  3.229 

 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 = 0.620 (BCF = 4.173)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+009  hours   (6.796E+007 days)
    Half-Life from Model Lake : 1.779E+010  hours   (7.414E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       6.96e-006       6.48         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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