ChemSpider 2D Image | N-(Adamantan-1-yl)-N'-ethyl-1,2-hydrazinedicarboxamide | C14H24N4O2

N-(Adamantan-1-yl)-N'-ethyl-1,2-hydrazinedicarboxamide

  • Molecular FormulaC14H24N4O2
  • Average mass280.366 Da
  • Monoisotopic mass280.189911 Da
  • ChemSpider ID2984551

More details:






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

1,2-Hydrazinedicarboxamide, N1-ethyl-N2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-N'-ethyl-1,2-hydrazindicarboxamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-N'-ethyl-1,2-hydrazinedicarboxamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-N'-éthyl-1,2-hydrazinedicarboxamide [French] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-N'-ethylhydrazine-1,2-dicarboxamide
1-(1-adamantyl)-3-(ethylcarbamoylamino)urea
438481-17-5 [RN]
AC1MWUGD
AGN-PC-0KZLTZ
AKOS002323687
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04856042 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.570
Molar Refractivity: 75.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.07
ACD/KOC (pH 5.5): 168.73
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.96
ACD/KOC (pH 7.4): 166.58
Polar Surface Area: 82 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 230.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-009  (Modified Grain method)
    Subcooled liquid VP: 3.74E-007 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):  246.5
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -16.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4301
   Biowin2 (Non-Linear Model)     :   0.0632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2218
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1535
 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-005 Pa (3.74E-007 mm Hg)
  Log Koa (Koawin est  ): 18.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  1.11E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3052 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  848
      Log Koc:  2.928 

 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 = 0.933 (BCF = 8.565)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.371E+015  hours   (5.713E+013 days)
    Half-Life from Model Lake : 1.496E+016  hours   (6.232E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       2.65e-011       9.4          1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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