ChemSpider 2D Image | N'',N'''''-(1E,2E)-1,2-Pentanediylidenedicarbonohydrazonic diamide | C7H16N8

N'',N'''''-(1E,2E)-1,2-Pentanediylidenedicarbonohydrazonic diamide

  • Molecular FormulaC7H16N8
  • Average mass212.255 Da
  • Monoisotopic mass212.149796 Da
  • ChemSpider ID7844221

  • Double-bond stereo - Double-bond stereo

More details:

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

Carbonohydrazonic diamide, N'',N'''''-[(1E,2E)-1-propyl-1,2-ethanediylidene]bis- [ACD/Index Name]
Diamide N'',N'''''-(1E,2E)-1,2-pentanediylidènedicarbonohydrazonique [French] [ACD/IUPAC Name]
N'',N'''''-(1E,2E)-1,2-Pentandiylidendicarbonohydrazondiamid [German] [ACD/IUPAC Name]
N'',N'''''-(1E,2E)-1,2-Pentanediylidenedicarbonohydrazonic diamide [ACD/IUPAC Name]
100757-52-6 [RN]
100757-53-7 [RN]
104883-67-2 [RN]
123475-62-7 [RN]
Hydrazinecarboximidamide, 2,2'-(1-propyl-1,2-ethanediylidene)bis-
HYDRAZINECARBOXIMIDAMIDE,2,2'-(1-PROPYL-1,2-ETHANEDIYLIDENE)BIS- (9CI)

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

AIDS001964 [DBID]
AIDS-001964 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 445.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.3±24.0 °C
Index of Refraction: 1.644
Molar Refractivity: 54.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.20
Polar Surface Area: 154 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 63.6±7.0 dyne/cm
Molar Volume: 150.4±7.0 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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-006  (Modified Grain method)
    Subcooled liquid VP: 6.02E-005 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):  1.296e+005
       log Kow used: -0.63 (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 :   1.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -17.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6465
   Biowin2 (Non-Linear Model)     :   0.4987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1292
   Biowin6 (MITI Non-Linear Model):   0.0561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6426
 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):  0.00803 Pa (6.02E-005 mm Hg)
  Log Koa (Koawin est  ): 16.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000374 
       Octanol/air (Koa) model:  8.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1153 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7575
      Log Koc:  3.879 

 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: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.17E+015  hours   (2.154E+014 days)
    Half-Life from Model Lake :  5.64E+016  hours   (2.35E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.34e-012       2.88         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

Click to predict properties on the Chemicalize site


Advertisement