ChemSpider 2D Image | N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE | C8H18N4O3

N,N-DIMETHYLCARBAMOYL-α-AZALYSINE

  • Molecular FormulaC8H18N4O3
  • Average mass218.253 Da
  • Monoisotopic mass218.137894 Da
  • ChemSpider ID395563

More details:

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

1-(4-Aminobutyl)-2-(dimethylcarbamoyl)hydrazincarbonsäure [German] [ACD/IUPAC Name]
1-(4-Aminobutyl)-2-(dimethylcarbamoyl)hydrazinecarboxylic acid [ACD/IUPAC Name]
Acide 1-(4-aminobutyl)-2-(diméthylcarbamoyl)hydrazinecarboxylique [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 1-(4-aminobutyl)-2-[(dimethylamino)carbonyl]- [ACD/Index Name]
N,N-DIMETHYLCARBAMOYL-α-AZALYSINE
In2

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: 1.529
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.73
ACD/LogD (pH 5.5): -3.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 179.3±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) =  -2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-007  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  1.306e+005
       log Kow used: -2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.190E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.20  (KowWin est)
  Log Kaw used:  -17.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.7348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0784
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9582
 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):  0.000925 Pa (6.94E-006 mm Hg)
  Log Koa (Koawin est  ): 15.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4615 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.71
      Log Koc:  1.167 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.223E+015  hours   (2.593E+014 days)
    Half-Life from Model Lake : 6.789E+016  hours   (2.829E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.24e-012       5.19         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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