ChemSpider 2D Image | Benzamidine | C7H8N2

Benzamidine

  • Molecular FormulaC7H8N2
  • Average mass120.152 Da
  • Monoisotopic mass120.068748 Da
  • ChemSpider ID2242

More details:

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

210-546-3 [EINECS]
606020 [Beilstein]
618-39-3 [RN]
Amidinobenzene
Benzamidine [Wiki]
Benzenecarboximidamide [ACD/Index Name] [ACD/IUPAC Name]
Benzènecarboximidamide [French] [ACD/IUPAC Name]
benzimidamide
Benzolcarboximidamid [German] [ACD/IUPAC Name]
MFCD00042826 [MDL number]
More...

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

KUE3ZY3J1F [DBID]
12072_FLUKA [DBID]
3594959 [DBID]
AE-641/30119009 [DBID]
AIDS018467 [DBID]
AIDS-018467 [DBID]
C01784 [DBID]
CCRIS 2952 [DBID]
CHEBI:41033 [DBID]
CHEMBL20936 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 208.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 79.9±22.6 °C
Index of Refraction: 1.570
Molar Refractivity: 36.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 110.0±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) =  0.75
    Log Kow (Exper. database match) =  0.65
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  86-88 deg C
    Subcooled liquid VP: 0.041 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):  2.792e+004
       log Kow used: 0.65 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10560 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.059E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (exp database)
  Log Kaw used:  -6.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8184
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3958
   Biowin6 (MITI Non-Linear Model):   0.4152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  5.47 Pa (0.041 mm Hg)
  Log Koa (Koawin est  ): 6.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-007 
       Octanol/air (Koa) model:  1.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-005 
       Mackay model           :  4.39E-005 
       Octanol/air (Koa) model:  0.000117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2958 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.9
      Log Koc:  2.788 

 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: 0.65 (expkow database)

 Volatilization from Water:
    Henry LC:  1.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.507E+004  hours   (1461 days)
    Half-Life from Model Lake : 3.827E+005  hours   (1.595E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.316           10.1         1000       
   Water     39              360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 507 hr

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