ChemSpider 2D Image | cloguanamil | C9H8ClN5O

cloguanamil

  • Molecular FormulaC9H8ClN5O
  • Average mass237.646 Da
  • Monoisotopic mass237.041733 Da
  • ChemSpider ID28539

More details:

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

1-(3-Chlor-4-cyanphenyl)-3-(diaminomethylen)harnstoff [German] [ACD/IUPAC Name]
1-(3-Chloro-4-cyanophenyl)-3-(diaminomethylene)urea [ACD/IUPAC Name]
1-(3-Chloro-4-cyanophényl)-3-(diaminométhylène)urée [French] [ACD/IUPAC Name]
21702-93-2 [RN]
cloguanamil [INN]
cloguanamil [French] [INN]
Cloguanamile
cloguanamilo [Spanish] [INN]
cloguanamilum [Latin] [INN]
Urea, N-(3-chloro-4-cyanophenyl)-N'-(diaminomethylene)- [ACD/Index Name]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 58.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 27.38
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 42.91
Polar Surface Area: 117 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 155.4±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-006 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):  2231
       log Kow used: -0.56 (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 :   9.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.709E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -15.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7590
   Biowin2 (Non-Linear Model)     :   0.9057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1076
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 14.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2986 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  752.4
      Log Koc:  2.876 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.238E+013  hours   (3.849E+012 days)
    Half-Life from Model Lake : 1.008E+015  hours   (4.199E+013 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       2.42e-010       5.43         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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