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Search term: NIOHELZQFBGCEO-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Phenamil | C12H12ClN7O

Phenamil

  • Molecular FormulaC12H12ClN7O
  • Average mass305.723 Da
  • Monoisotopic mass305.079193 Da
  • ChemSpider ID4591

More details:

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

2038-35-9 [RN]
2-Pyrazinecarboxamide, 3,5-diamino-6-chloro-N-[imino(phenylamino)methyl]- [ACD/Index Name]
2-pyrazinecarboxamide, 3,5-diamino-N-[(1E)-amino(phenylamino)methylene]-6-chloro-
3,5-Diamino-6-chlor-N-(N-phenylcarbamimidoyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3,5-Diamino-6-chloro-N-(N-phenylcarbamimidoyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
3,5-Diamino-6-chloro-N-(N-phénylcarbamimidoyl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
3,5-diamino-n-[(e)-amino(phenylamino)methylidene]-6-chloropyrazine-2-carboxamide
Phenamil
(3,5-diamino-6-chloropyrazin-2-yl)-N-[imino(phenylamino)methyl]carboxamide
2-Pyrazinecarboxamide,3,5-diamino-6-chloro-N-[imino(phenylamino)methyl]-
More...

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

Bio1_000156 [DBID]
Bio1_000645 [DBID]
Bio1_001134 [DBID]
Bio2_000153 [DBID]
Bio2_000633 [DBID]
C13752 [DBID]
CBiol_001870 [DBID]
KBio2_000153 [DBID]
KBio2_002721 [DBID]
KBio2_005289 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.763
Molar Refractivity: 76.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 18.54
ACD/KOC (pH 5.5): 256.49
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.15
ACD/KOC (pH 7.4): 320.32
Polar Surface Area: 143 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 75.0±7.0 dyne/cm
Molar Volume: 184.6±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  2295
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2675e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -20.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1536
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9341  (months      )
   Biowin4 (Primary Survey Model) :   2.9211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6232
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6586
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 21.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  1.48E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0000 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8587
      Log Koc:  3.934 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.907E+019  hours   (1.628E+018 days)
    Half-Life from Model Lake : 4.263E+020  hours   (1.776E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.54e-014       1.16         1000       
   Water     45.2            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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