ChemSpider 2D Image | bacteriochlorin | C20H18N4

bacteriochlorin

  • Molecular FormulaC20H18N4
  • Average mass314.384 Da
  • Monoisotopic mass314.153137 Da
  • ChemSpider ID7827701
  • Double-bond stereo - Double-bond stereo


More details:






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

2,3,12,13-Tetrahydroporphyrin [ACD/IUPAC Name]
2,3,12,13-Tetrahydroporphyrin [German] [ACD/IUPAC Name]
2,3,12,13-Tétrahydroporphyrine [French] [ACD/IUPAC Name]
21H,23H-Porphine, 7,8,17,18-tetrahydro- [ACD/Index Name]
7,8,17,18-Tetrahydro-21H,23H-porphine
bacteriochlorin
Bacteriochlorine
1163146; 6741871
21H,23H-PORPHINE,7,8,17,18-TETRAHYDRO-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:36304 [DBID]
  • Miscellaneous
    • Chemical Class:

      A tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another. ChEBI CHEBI:36304

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 717.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 334.4±24.5 °C
Index of Refraction: 1.677
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 57 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 242.7±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-010  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  0.0319
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.765E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7517
   Biowin2 (Non-Linear Model)     :   0.4144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0987
 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):  8.29E-006 Pa (6.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  1.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 409.0065 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.829 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.285000 E-17 cm3/molecule-sec
      Half-Life =     0.041 Days (at 7E11 mol/cm3)
      Half-Life =     58.343 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.448E+006
      Log Koc:  6.648 

 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 = 4.260 (BCF = 1.819e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.633E+007  hours   (3.181E+006 days)
    Half-Life from Model Lake : 8.327E+008  hours   (3.47E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.000867        0.381        1000       
   Water     2.34            900          1000       
   Soil      41.9            1.8e+003     1000       
   Sediment  55.7            8.1e+003     0          
     Persistence Time: 3.6e+003 hr




                    

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