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Search term: MF = 'C_{8}H_{12}N_{4}'

ChemSpider 2D Image | cyanamide, N-(octahydro-2H-benzimidazol-2-ylidene)- | C8H12N4

cyanamide, N-(octahydro-2H-benzimidazol-2-ylidene)-

  • Molecular FormulaC8H12N4
  • Average mass164.208 Da
  • Monoisotopic mass164.106201 Da
  • ChemSpider ID11756978

More details:






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

3a,4,5,6,7,7a-Hexahydro-1H-benzimidazol-2-ylcyanamid [German] [ACD/IUPAC Name]
3a,4,5,6,7,7a-Hexahydro-1H-benzimidazol-2-ylcyanamide [ACD/IUPAC Name]
3a,4,5,6,7,7a-Hexahydro-1H-benzimidazol-2-ylcyanamide [French] [ACD/IUPAC Name]
Cyanamide, N-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)- [ACD/Index Name]
cyanamide, N-(octahydro-2H-benzimidazol-2-ylidene)-
[(octahydro-1H-1,3-benzodiazol-2-ylidene)amino]carbonitrile
2-(7,9-diazabicyclo[4.3.0]non-8-ylidene)-2-azaethanenitrile
908543-21-5 [RN]
MFCD09028390
octahydro-2{H}-benzimidazol-2-ylidenecyanamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 270.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.3±22.6 °C
Index of Refraction: 1.718
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 53.91
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 53.96
Polar Surface Area: 60 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 115.2±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  7.133e+004
       log Kow used: -0.04 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.929E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -7.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3274
   Biowin6 (MITI Non-Linear Model):   0.1783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4349
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 7.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  8.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.000668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9999 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  462.1
      Log Koc:  2.665 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+006  hours   (4.773E+004 days)
    Half-Life from Model Lake :  1.25E+007  hours   (5.207E+005 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       0.0156          2.92         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 567 hr




                    

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