ChemSpider 2D Image | 1-[(Z)-2-Amino-1,2-dicyanovinyl]-3-phenylurea | C11H9N5O

1-[(Z)-2-Amino-1,2-dicyanovinyl]-3-phenylurea

  • Molecular FormulaC11H9N5O
  • Average mass227.222 Da
  • Monoisotopic mass227.080704 Da
  • ChemSpider ID4603416

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(Z)-2-Amino-1,2-dicyanovinyl]-3-phenylurea [ACD/IUPAC Name]
1-[(Z)-2-Amino-1,2-dicyanovinyl]-3-phénylurée [French] [ACD/IUPAC Name]
1-[(Z)-2-Amino-1,2-dicyanvinyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
Urea, N-[(Z)-2-amino-1,2-dicyanoethenyl]-N'-phenyl- [ACD/Index Name]
1-(2-Amino-1,2-dicyano-vinyl)-3-phenyl-urea
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-phenylurea
3-[(1Z)-2-amino-1,2-dicyanoeth-1-en-1-yl]-1-phenylurea
51802-29-0 [RN]
MFCD00170981 [MDL number]
N-((1Z)-2-amino-1,2-dicyanovinyl)(phenylamino)carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 425.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.0±28.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 61.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.74
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.37
    ACD/LogD (pH 7.4): -1.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 115 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 74.6±3.0 dyne/cm
    Molar Volume: 164.5±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-009  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  4571
       log Kow used: -0.86 (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
       Allylic/Vinyl Nitriles
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.669E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -16.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5353
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2538
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7544
 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):  3.32E-005 Pa (2.49E-007 mm Hg)
  Log Koa (Koawin est  ): 15.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0904 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6717 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000438 E-17 cm3/molecule-sec
      Half-Life =  2619.425 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198
      Log Koc:  2.297 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+015  hours   (4.447E+013 days)
    Half-Life from Model Lake : 1.164E+016  hours   (4.851E+014 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       6.51e-011       5.88         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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