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Search term: SQZCAOHYQSOZCE-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-Tolylbiguanide | C9H13N5

2-Tolylbiguanide

  • Molecular FormulaC9H13N5
  • Average mass191.233 Da
  • Monoisotopic mass191.117096 Da
  • ChemSpider ID6888

More details:

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

1-(o-Tolyl)biguanide
1-carbamimidamido-N-(2-methylphenyl)methanimidamide
202-268-6 [EINECS]
2-Tolylbiguanide
93-69-6 [RN]
Diamide N-(2-méthylphényl)imidodicarbonimidique [French] [ACD/IUPAC Name]
Imidodicarbonimidic diamide, N-(2-methylphenyl)- [ACD/Index Name]
MFCD00019731 [MDL number]
N-(2-Methylphenyl)imidodicarbonimidic diamid
N-(2-Methylphenyl)imidodicarbonimidic diamide [ACD/IUPAC Name]
More...

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

5T9Z06LCV4 [DBID]
424668_ALDRICH [DBID]
BRN 0612193 [DBID]
Maybridge4_003206 [DBID]
NSC 164906 [DBID]
NSC164906 [DBID]
NSC3275 [DBID]
NSC51980 [DBID]
UNII:5T9Z06LCV4 [DBID]
UNII-5T9Z06LCV4 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 293.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.3±25.4 °C
Index of Refraction: 1.638
Molar Refractivity: 53.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 98 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 147.8±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  1.836e+005
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.660E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -14.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.7048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.7199 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5703
      Log Koc:  3.756 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.39E+012  hours   (3.496E+011 days)
    Half-Life from Model Lake : 9.153E+013  hours   (3.814E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.36e-009       3.73         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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