ChemSpider 2D Image | Phenyl 1-(4-aminobutyl)-2-(dimethylcarbamoyl)hydrazinecarboxylate | C14H22N4O3

Phenyl 1-(4-aminobutyl)-2-(dimethylcarbamoyl)hydrazinecarboxylate

  • Molecular FormulaC14H22N4O3
  • Average mass294.349 Da
  • Monoisotopic mass294.169189 Da
  • ChemSpider ID112498

More details:

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

1-(4-Aminobutyl)-2-(diméthylcarbamoyl)hydrazinecarboxylate de phényle [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 1-(4-aminobutyl)-2-[(dimethylamino)carbonyl]-, phenyl ester [ACD/Index Name]
Phenyl 1-(4-aminobutyl)-2-(dimethylcarbamoyl)hydrazinecarboxylate [ACD/IUPAC Name]
Phenyl-1-(4-aminobutyl)-2-(dimethylcarbamoyl)hydrazincarboxylat [German] [ACD/IUPAC Name]
142181-99-5 [RN]
Hydrazinecarboxylic acid, 1-(4-aminobutyl)-2-((dimethylamino)carbonyl)-, phenyl ester
N-(4-AMINOBUTYL)-N-[(DIMETHYLCARBAMOYL)AMINO]-1-PHENOXYFORMAMIDE
N(α)-(N,N-Dimethylcarbamoyl)α-azalysine phenyl ester
Nndcalp

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -2.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 250.2±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-008  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  4241
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1355e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -15.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6992
 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):  9.93E-005 Pa (7.45E-007 mm Hg)
  Log Koa (Koawin est  ): 15.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  1.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9524 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  347.7
      Log Koc:  2.541 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.085E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.053E+005  years  
  Kb Half-Life at pH 7: 1.053E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.088E+013  hours   (2.537E+012 days)
    Half-Life from Model Lake : 6.641E+014  hours   (2.767E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.57e-010       5.04         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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