ChemSpider 2D Image | MF0875000 | C13H13N3

MF0875000

  • Molecular FormulaC13H13N3
  • Average mass211.262 Da
  • Monoisotopic mass211.110947 Da
  • ChemSpider ID7313

More details:



Featured data source



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

1,3-Diphenylguanidin [German] [ACD/IUPAC Name]
1,3-Diphenylguanidine [ACD/IUPAC Name]
1,3-Diphénylguanidine [French] [ACD/IUPAC Name]
102-06-7 [RN]
203-002-1 [EINECS]
DIPHENYLGUANIDINE
Guanidine, N,N'-diphenyl- [ACD/Index Name]
MF0875000
MFCD00001758 [MDL number]
sym-Diphenylguanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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43029_FLUKA [DBID]
43030_FLUKA [DBID]
AI3-00225 [DBID]
AIDS019335 [DBID]
AIDS-019335 [DBID]
CCRIS 1395 [DBID]
CDS1_000319 [DBID]
D207756_ALDRICH [DBID]
DivK1c_001359 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 321.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 148.1±23.2 °C
Index of Refraction: 1.600
Molar Refractivity: 65.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 30.92
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 41.32
ACD/KOC (pH 7.4): 465.38
Polar Surface Area: 48 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 191.1±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  1645
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6358.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.039E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -9.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.8455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0081
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0403
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 12.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7969 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5868
      Log Koc:  3.769 

 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 = 1.441 (BCF = 27.6)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+008  hours   (4.98E+006 days)
    Half-Life from Model Lake : 1.304E+009  hours   (5.433E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       5.64e-005       3.9          1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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