ChemSpider 2D Image | 2-AMINO-4H,5H-NAPHTHO[2,1-B]THIOPHENE-1-CARBONITRILE | C13H10N2S

2-AMINO-4H,5H-NAPHTHO[2,1-B]THIOPHENE-1-CARBONITRILE

  • Molecular FormulaC13H10N2S
  • Average mass226.297 Da
  • Monoisotopic mass226.056473 Da
  • ChemSpider ID534308

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

2-Amino-4,5-dihydronaphtho[2,1-b]thiophen-1-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4,5-dihydronaphtho[2,1-b]thiophene-1-carbonitrile [ACD/IUPAC Name]
2-Amino-4,5-dihydronaphto[2,1-b]thiophène-1-carbonitrile [French] [ACD/IUPAC Name]
2-AMINO-4H,5H-NAPHTHO[2,1-B]THIOPHENE-1-CARBONITRILE
37071-20-8 [RN]
Naphtho[2,1-b]thiophene-1-carbonitrile, 2-amino-4,5-dihydro- [ACD/Index Name]
2-amino-1-cyano-4,5-dihydronaphtho[2,1-b]thiophene
2-amino-4,5-dihydrobenzo[e]benzo[b]thiophenecarbonitrile
2-Amino-4,5-dihydro-naphtho[2,1-b]thiophene-1-carbonitrile
4-AMINO-5-THIATRICYCLO[7.4.0.0(2,6)]TRIDECA-1(9),2(6),3,10,12-PENTAENE-3-CARBONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02881979 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 461.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.8±28.7 °C
Index of Refraction: 1.708
Molar Refractivity: 65.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 310.09
ACD/KOC (pH 5.5): 2113.53
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 310.09
ACD/KOC (pH 7.4): 2113.54
Polar Surface Area: 78 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 166.7±5.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  5862
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7127.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.987E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -6.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1553
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1407
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3899
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 7.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  1.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.00109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0288 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.658750 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.014 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5647
      Log Koc:  3.752 

 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 = 0.633 (BCF = 4.293)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+004  hours   (1549 days)
    Half-Life from Model Lake : 4.056E+005  hours   (1.69E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0523          0.989        1000       
   Water     34.7            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 809 hr

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