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Search term: SSOLNOMRVKKSON-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | PROGUANIL | C11H16ClN5

PROGUANIL

  • Molecular FormulaC11H16ClN5
  • Average mass253.731 Da
  • Monoisotopic mass253.109421 Da
  • ChemSpider ID4754

More details:



Featured data source



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

1-{(E)-amino[(4-chlorophenyl)amino]methylidene}-2-propan-2-ylguanidine
Diamide N-(4-chlorophényl)-N'-isopropylimidodicarbonimidique [French] [ACD/IUPAC Name]
guanidine, N-[(1E)-amino[(4-chlorophenyl)amino]methylene]-N''-(1-methylethyl)-
Imidodicarbonimidic diamide, N-(4-chlorophenyl)-N'-(1-methylethyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-N'-isopropylimidodicarbonimidic diamide [ACD/IUPAC Name]
N-(4-Chlorphenyl)-N'-isopropylimidodikohlenstoffimiddiamid [German] [ACD/IUPAC Name]
PROGUANIL [Wiki]
(E)-1-({amino[(4-chlorophenyl)amino]methylidene}amino)-N'-(propan-2-yl)methenimidamide
1-(p-chlorophenyl)-5-isopropylbiguanide
1-Isopropyl-5-(4-chlorophenyl)biguanide
More...

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

AIDS008307 [DBID]
AIDS-008307 [DBID]
BRN 2811599 [DBID]
C07631 [DBID]
DivK1c_006763 [DBID]
KBio1_001707 [DBID]
KBio2_002068 [DBID]
KBio2_004636 [DBID]
KBio2_007204 [DBID]
KBio3_002637 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 325.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.4±28.4 °C
Index of Refraction: 1.608
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.66
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.04
Polar Surface Area: 84 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 196.5±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-006  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  250
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.959E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2106
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2112
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5507
 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):  0.00704 Pa (5.28E-005 mm Hg)
  Log Koa (Koawin est  ): 16.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  4.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7295 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5143
      Log Koc:  3.711 

 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 = 1.063 (BCF = 11.56)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+012  hours   (1.548E+011 days)
    Half-Life from Model Lake : 4.053E+013  hours   (1.689E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.23e-009       4.52         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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