ChemSpider 2D Image | N-(Adamantan-1-yl)-2-[2-(3-methyl-4-nitrophenoxy)propanoyl]hydrazinecarboxamide | C21H28N4O5

N-(Adamantan-1-yl)-2-[2-(3-methyl-4-nitrophenoxy)propanoyl]hydrazinecarboxamide

  • Molecular FormulaC21H28N4O5
  • Average mass416.471 Da
  • Monoisotopic mass416.205963 Da
  • ChemSpider ID2228408

More details:

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

N-(Adamantan-1-yl)-2-[2-(3-methyl-4-nitrophenoxy)propanoyl]hydrazincarboxamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-[2-(3-methyl-4-nitrophenoxy)propanoyl]hydrazinecarboxamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-[2-(3-méthyl-4-nitrophénoxy)propanoyl]hydrazinecarboxamide [French] [ACD/IUPAC Name]
Propanoic acid, 2-(3-methyl-4-nitrophenoxy)-, 2-[(tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]hydrazide [ACD/Index Name]
2-[2-(3-methyl-4-nitrophenoxy)propanoyl]-N-(tricyclo[3.3.1.13,7]dec-1-yl)hydrazinecarboxamide
N-[(N-adamantanylcarbamoyl)amino]-2-(3-methyl-4-nitrophenoxy)propanamide
N-1-adamantyl-2-[2-(3-methyl-4-nitrophenoxy)propanoyl]hydrazinecarboxamide

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: 1.608
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 147.08
ACD/KOC (pH 5.5): 1239.15
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.24
ACD/KOC (pH 7.4): 1223.61
Polar Surface Area: 125 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 315.2±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-014  (Modified Grain method)
    Subcooled liquid VP: 3.74E-011 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):  0.3308
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -16.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2469
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7641  (months      )
   Biowin4 (Primary Survey Model) :   2.9936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6531
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0394
 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):  4.99E-009 Pa (3.74E-011 mm Hg)
  Log Koa (Koawin est  ): 20.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  602 
       Octanol/air (Koa) model:  3.34E+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 =  43.3666 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.960 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    :  2.279E+004
      Log Koc:  4.358 

 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 = 2.432 (BCF = 270.6)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.663E+014  hours   (2.359E+013 days)
    Half-Life from Model Lake : 6.178E+015  hours   (2.574E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       4.25e-007       5.92         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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