ChemSpider 2D Image | 1-[(1-Cyclopentyl-1H-tetrazol-5-yl)(2-thienyl)methyl]-4-(4-nitrophenyl)piperazine | C21H25N7O2S

1-[(1-Cyclopentyl-1H-tetrazol-5-yl)(2-thienyl)methyl]-4-(4-nitrophenyl)piperazine

  • Molecular FormulaC21H25N7O2S
  • Average mass439.534 Da
  • Monoisotopic mass439.179047 Da
  • ChemSpider ID2444591

More details:

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

1-[(1-Cyclopentyl-1H-tetrazol-5-yl)(2-thienyl)methyl]-4-(4-nitrophenyl)piperazin [German] [ACD/IUPAC Name]
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)(2-thienyl)methyl]-4-(4-nitrophenyl)piperazine [ACD/IUPAC Name]
1-[(1-Cyclopentyl-1H-tétrazol-5-yl)(2-thiényl)méthyl]-4-(4-nitrophényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(1-cyclopentyl-1H-tetrazol-5-yl)-2-thienylmethyl]-4-(4-nitrophenyl)- [ACD/Index Name]

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

ASN 05074404 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 682.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.3±31.5 °C
Index of Refraction: 1.760
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.14
ACD/KOC (pH 5.5): 1177.69
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.52
ACD/KOC (pH 7.4): 1181.03
Polar Surface Area: 124 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 69.0±7.0 dyne/cm
Molar Volume: 294.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.94E-010 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):  7.582
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1773
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5487  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5292  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7347
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0833
 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):  5.25E-008 Pa (3.94E-010 mm Hg)
  Log Koa (Koawin est  ): 16.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.1 
       Octanol/air (Koa) model:  1.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.4372 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.76E+006
      Log Koc:  6.678 

 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 = 1.985 (BCF = 96.5)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+012  hours   (4.447E+010 days)
    Half-Life from Model Lake : 1.164E+013  hours   (4.852E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       7.71e-006       1.48         1000       
   Water     4.83            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.511           3.89e+004    0          
     Persistence Time: 7.56e+003 hr

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