ChemSpider 2D Image | Denax | C13H13N3

Denax

  • Molecular FormulaC13H13N3
  • Average mass211.262 Da
  • Monoisotopic mass211.110947 Da
  • ChemSpider ID13990

More details:

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

1,1-Diphenylguanidin [German] [ACD/IUPAC Name]
1,1-Diphenylguanidine [ACD/IUPAC Name]
1,1-Diphénylguanidine [French] [ACD/IUPAC Name]
20277-92-3 [RN]
Accelerator D
bisphenylguanidine
CL047JBJ5Q
Denax
Denax DPG
DIPHENYLGUANIDINE
More...

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

USAF B-19 [DBID]
USAF EK-1270 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 338.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.5±23.2 °C
Index of Refraction: 1.605
Molar Refractivity: 65.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.74
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.75
Polar Surface Area: 53 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 189.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-006  (Modified Grain method)
    Subcooled liquid VP: 8E-005 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):  141.5
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  560.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.699E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -8.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9031
   Biowin2 (Non-Linear Model)     :   0.9736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7763  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1658
   Biowin6 (MITI Non-Linear Model):   0.0853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.0107 Pa (8E-005 mm Hg)
  Log Koa (Koawin est  ): 11.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000281 
       Octanol/air (Koa) model:  0.064 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.022 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0000 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5482
      Log Koc:  3.739 

 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 = 1.493 (BCF = 31.1)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+007  hours   (5.34E+005 days)
    Half-Life from Model Lake : 1.398E+008  hours   (5.826E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00118         1.16         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.22            3.24e+003    0          
     Persistence Time: 764 hr

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