ChemSpider 2D Image | (Z)-N-{[(4-Cyanophenyl)amino][(diphenylmethyl)amino]methylene}glycine | C23H20N4O2


  • Molecular FormulaC23H20N4O2
  • Average mass384.431 Da
  • Monoisotopic mass384.158630 Da
  • ChemSpider ID4292

More details:

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

(Z)-N-{[(4-Cyanophenyl)amino][(diphenylmethyl)amino]methylene}glycine [ACD/IUPAC Name]
(Z)-N-{[(4-Cyanophényl)amino][(diphénylméthyl)amino]méthylène}glycine [French] [ACD/IUPAC Name]
(Z)-N-{[(4-Cyanphenyl)amino][(diphenylmethyl)amino]methylen}glycin [German] [ACD/IUPAC Name]
Glycine, N-[[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylene]-, (Z)- [ACD/Index Name]
(N-(p-Cyanophenyl)-N'-(diphenylmethyl)guanidine)acetic acid
[N-(4-cyanophenyl)-N'-(diphenylmethyl)guanidine]acetic acid
138460-25-0 [RN]
2-[(Z)-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}amino]acetic acid
2-[[(benzhydrylamino)-[(4-cyanophenyl)amino]methylidene]amino]ethanoic acid

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

NC 174 [DBID]
NC-174 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.3±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 113.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 9.59
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.28
Polar Surface Area: 98 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 322.6±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-012  (Modified Grain method)
    Subcooled liquid VP: 4.75E-010 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):  1.014
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.209 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.828E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -16.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9666
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1817
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0955
 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):  6.33E-008 Pa (4.75E-010 mm Hg)
  Log Koa (Koawin est  ): 20.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.4 
       Octanol/air (Koa) model:  2.26E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0466 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.351E+004
      Log Koc:  4.525 

 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: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+015  hours   (8.233E+013 days)
    Half-Life from Model Lake : 2.155E+016  hours   (8.981E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       1.25e-008       2.59         1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.4             8.1e+003     0          
     Persistence Time: 1.95e+003 hr


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