ChemSpider 2D Image | Triforine | C10H14Cl6N4O2

Triforine

  • Molecular FormulaC10H14Cl6N4O2
  • Average mass434.962 Da
  • Monoisotopic mass431.924805 Da
  • ChemSpider ID30966

More details:

Featured data source
The Merck Index Online

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

(E)-N-[2,2,2-trichloro-1-(4-{2,2,2-trichloro-1-[(E)-(hydroxymethylidene)amino]ethyl}piperazin-1-yl)ethyl]carboximidic acid
247-872-0 [EINECS]
26644-46-2 [RN]
Formamide, N,N'-[1,4-piperazinediylbis(2,2,2-trichloroethylidene)]bis- [ACD/Index Name]
MFCD00055521
N,N'-[1,4-Piperazindiylbis(2,2,2-trichlor-1,1-ethandiyl)]diformamid [German] [ACD/IUPAC Name]
N,N'-[1,4-Piperazinediylbis(2,2,2-trichloro-1,1-ethanediyl)]diformamide [ACD/IUPAC Name]
N,N'-[1,4-Pipérazinediylbis(2,2,2-trichloro-1,1-éthanediyl)]diformamide [French] [ACD/IUPAC Name]
N,N'-[Piperazin-1,4-diylbis(2,2,2-trichlorethan-1,1-diyl)]diformamid
N,N'-[Piperazine-1,4-diylbis(2,2,2-trichloroethane-1,1-diyl)]diformamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

626358 [DBID]
45701_RIEDEL [DBID]
BRN 0626358 [DBID]
C10960 [DBID]
CA 70203 [DBID]
CA 73021 [DBID]
Caswell No. 890AA [DBID]
CELA 50 [DBID]
CME 74770 [DBID]
CW 524 [DBID]
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  • Miscellaneous

    • Chemical Class:

      A member of the class of <element>N</element>-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range o f diseases including powdery mildew, scab and rust. ChEBI CHEBI:9715
      A member of the class of N-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range o; f diseases includ ing powdery mildew, scab and rust. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9715
      A member of the class of N-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range of diseases includin g powdery mildew, scab and rust. ChEBI CHEBI:9715

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

Density: 1.6±0.1 g/cm3
Boiling Point: 561.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.98
ACD/KOC (pH 5.5): 1102.65
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.08
ACD/KOC (pH 7.4): 1103.52
Polar Surface Area: 65 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 273.5±3.0 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) =  2.02
    Log Kow (Exper. database match) =  2.20
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-010  (Modified Grain method)
    MP  (exp database):  155 dec deg C
    VP  (exp database):  2.00E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 3.86E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  249.5
       log Kow used: 2.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.82E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.143E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (exp database)
  Log Kaw used:  -6.806  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4860
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1566  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1445  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3790
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0175
 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):  0.000515 Pa (3.86E-006 mm Hg)
  Log Koa (Koawin est  ): 9.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00583 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  0.0195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8912 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  402
      Log Koc:  2.604 

 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 = 0.994 (BCF = 9.863)
       log Kow used: 2.20 (expkow database)

 Volatilization from Water:
    Henry LC:  3.82E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.197E+005  hours   (1.332E+004 days)
    Half-Life from Model Lake : 3.487E+006  hours   (1.453E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.06            3.9          1000       
   Water     21.6            4.32e+003    1000       
   Soil      78.3            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 2.35e+003 hr

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