ChemSpider 2D Image | Diallylcyanamide | C7H10N2

Diallylcyanamide

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID10392

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Featured data source



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

208-683-9 [EINECS]
538-08-9 [RN]
Cyanamide, N,N-di-2-propen-1-yl- [ACD/Index Name]
Diallylcyanamid [German] [ACD/IUPAC Name]
Diallylcyanamide [ACD/IUPAC Name]
Diallylcyanamide [French] [ACD/IUPAC Name]
3B-041
4-04-00-01078 [Beilstein]
4-04-00-01078 (Beilstein Handbook Reference) [Beilstein]
bis(prop-2-enyl)cyanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0Y2M1X8LXA [DBID]
AI3-17789 [DBID]
BRN 1747507 [DBID]
HSDB 2768 [DBID]
NSC 3513 [DBID]
NSC3513 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 230.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 90.5±15.7 °C
Index of Refraction: 1.469
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.31
ACD/KOC (pH 5.5): 144.56
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.31
ACD/KOC (pH 7.4): 144.56
Polar Surface Area: 27 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 134.9±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.319  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 24 deg C
    BP  (exp database):  142.5 @ 90 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4621
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -1.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9292  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4846
   Biowin6 (MITI Non-Linear Model):   0.5072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4469
 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):  38.9 Pa (0.292 mm Hg)
  Log Koa (Koawin est  ): 3.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-008 
       Octanol/air (Koa) model:  7.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.78E-006 
       Mackay model           :  6.16E-006 
       Octanol/air (Koa) model:  6.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9724 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 4.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.98
      Log Koc:  1.964 

 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 = 0.498 (BCF = 3.149)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000276 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.473  hours
    Half-Life from Model Lake :      130.6  hours   (5.44 days)

 Removal In Wastewater Treatment:
    Total removal:              13.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:               11.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            2.78         1000       
   Water     44.6            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 198 hr




                    

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