ChemSpider 2D Image | 2-Phenylmalonamide | C9H10N2O2

2-Phenylmalonamide

  • Molecular FormulaC9H10N2O2
  • Average mass178.188 Da
  • Monoisotopic mass178.074234 Da
  • ChemSpider ID2028984

More details:

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

10255-95-5 [RN]
2-Phenylmalonamid [German] [ACD/IUPAC Name]
2-Phenylmalonamide [ACD/IUPAC Name]
2-Phénylmalonamide [French] [ACD/IUPAC Name]
MFCD00051776 [MDL number]
Propanediamide, 2-phenyl- [ACD/Index Name]
[10255-95-5] [RN]
2-PHENYL MALONAMIDE
2-Phenylmalondiamide
2-phenylpropanediamide
More...

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

Maybridge1_000163 [DBID]
MixCom1_000317 [DBID]
ZINC00128796 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B24972
      36/37/38 Alfa Aesar B24972
      H315-H319-H335 Alfa Aesar B24972
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24972
      Warning Alfa Aesar B24972
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24972

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

Density: 1.3±0.1 g/cm3
Boiling Point: 437.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.24
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.96
Polar Surface Area: 86 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 141.1±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  1846
       log Kow used: 0.20 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -11.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2658
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9379  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4666
   Biowin6 (MITI Non-Linear Model):   0.5041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6400
 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):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 11.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  0.0439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7172 E-12 cm3/molecule-sec
      Half-Life =     1.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.3
      Log Koc:  2.258 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.602E+009  hours   (1.501E+008 days)
    Half-Life from Model Lake : 3.929E+010  hours   (1.637E+009 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       3.83e-006       26.4         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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