ChemSpider 2D Image | Phenamidine | C14H14N4O

Phenamidine

  • Molecular FormulaC14H14N4O
  • Average mass254.287 Da
  • Monoisotopic mass254.116760 Da
  • ChemSpider ID58474

More details:



Featured data source



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

101-62-2 [RN]
202-960-8 [EINECS]
4,4'-Diamidinodiphenyl Ether
4,4'-Oxybisbenzenecarboximidamide
4,4'-Oxydibenzenecarboximidamide [ACD/IUPAC Name]
4,4'-Oxydibenzènecarboximidamide [French] [ACD/IUPAC Name]
4,4'-Oxydibenzolcarboximidamid [German] [ACD/IUPAC Name]
Benzenecarboximidamide, 4,4'-oxybis- [ACD/Index Name]
Phenamidine
4-(4-amidinophenoxy)benzamidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

382086V7IB [DBID]
AIDS167619 [DBID]
AIDS-167619 [DBID]
NSC9919 [DBID]
UNII:382086V7IB [DBID]
UNII-382086V7IB [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.5±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.58
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 194.6±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-009  (Modified Grain method)
    MP  (exp database):  215.5 deg C
    Subcooled liquid VP: 1.02E-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):  1037
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  899.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.081E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -13.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7584
   Biowin2 (Non-Linear Model)     :   0.8384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2166
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2507
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 14.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8057 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.536E+004
      Log Koc:  4.549 

 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 = 0.503 (BCF = 3.184)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.815E+011  hours   (2.84E+010 days)
    Half-Life from Model Lake : 7.434E+012  hours   (3.098E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       5.49e-008       4.77         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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