ChemSpider 2D Image | spherophysine | C10H22N4

spherophysine

  • Molecular FormulaC10H22N4
  • Average mass198.309 Da
  • Monoisotopic mass198.184448 Da
  • ChemSpider ID105170

More details:

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

1-(4-Aminobutyl)-1-(3-methyl-2-buten-1-yl)guanidin [German] [ACD/IUPAC Name]
1-(4-Aminobutyl)-1-(3-methyl-2-buten-1-yl)guanidine [ACD/IUPAC Name]
1-(4-Aminobutyl)-1-(3-méthyl-2-butén-1-yl)guanidine [French] [ACD/IUPAC Name]
1-(4-Aminobutyl)-1-(3-methylbut-2-en-1-yl)guanidine
247-385-3 [EINECS]
25978-54-5 [RN]
Guanidine, N-(4-aminobutyl)-N-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
Guanidine, N-(4-aminobutyl)-N-(3-methyl-2-butenyl)-
N-(4-Aminobutyl)-N-(3-methyl-2-buten-1-yl)guanidine
sphaerophysine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y97J30G1VC [DBID]
UNII:Y97J30G1VC [DBID]
UNII-Y97J30G1VC [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 309.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 141.1±30.7 °C
Index of Refraction: 1.513
Molar Refractivity: 58.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -4.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 193.0±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000505 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):  8296
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -11.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8070
   Biowin2 (Non-Linear Model)     :   0.7863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4095
   Biowin6 (MITI Non-Linear Model):   0.2194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9107
 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):  0.0673 Pa (0.000505 mm Hg)
  Log Koa (Koawin est  ): 12.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-005 
       Octanol/air (Koa) model:  0.497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00161 
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.0524 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3150
      Log Koc:  3.498 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.423E+009  hours   (3.926E+008 days)
    Half-Life from Model Lake : 1.028E+011  hours   (4.283E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       1.99e-006       0.408        1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr

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